18I

3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide

Created:	2013-04-08
Last modified:	2013-09-04

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1 entries where 18I is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	28

2D diagram of 18I

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Chemical Component Summary
Name	3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
Systematic Name (OpenEye OEToolkits)	2-fluoranyl-4-(3-fluorophenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide
Formula	C₂₉ H₂₂ F₂ N₄ O₂
Molecular Weight	496.507
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
SMILES	CACTVS	3.370	Fc1cccc(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F
Canonical SMILES	CACTVS	3.370	Fc1cccc(c1)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F
InChI	InChI	1.03	InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1
InChIKey	InChI	1.03	QLYGOABRPGBQNG-MHZLTWQESA-N

Related Resource References

Resource Name	Reference
PubChem	71677776
ChEMBL	CHEMBL2431546

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