0B9

(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

Created:	2021-06-07
Last modified:	2022-05-18

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1 entries where 0B9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	16

2D diagram of 0B9

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Chemical Component Summary
Name	(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-2-[(3-chloranyl-5-fluoranyl-phenyl)amino]-2-cyclopropyl-~{N}-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethanamide
Formula	C₂₂ H₂₄ Cl F N₆ O
Molecular Weight	442.917
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(cc(Cl)c1)NC(C1CC1)C(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	Fc1cc(Cl)cc(N[CH](C2CC2)C(=O)N[CH]3CCCN(C3)c4ncnc5[nH]ccc45)c1
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC(C3)NC(=O)C(C4CC4)Nc5cc(cc(c5)Cl)F
Canonical SMILES	CACTVS	3.385	Fc1cc(Cl)cc(N[C@H](C2CC2)C(=O)N[C@@H]3CCCN(C3)c4ncnc5[nH]ccc45)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)NC(=O)[C@@H](C4CC4)Nc5cc(cc(c5)Cl)F
InChI	InChI	1.03	InChI=1S/C22H24ClFN6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1
InChIKey	InChI	1.03	OETOLISJTPMUFM-VQIMIIECSA-N

Related Resource References

Resource Name	Reference
PubChem	67969330

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.