VHS

3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE

Created:	2013-10-03
Last modified:	2020-06-05

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1 entries where VHS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	17

2D diagram of VHS

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Chemical Component Summary
Name	3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE
Synonyms	S-CRIZOTINIB
Systematic Name (OpenEye OEToolkits)	3-[(1S)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
Formula	C₂₁ H₂₂ Cl₂ F N₅ O
Molecular Weight	450.337
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(F)c(Cl)c1C(Oc4cc(c2cn(nc2)C3CCNCC3)cnc4N)C
SMILES	CACTVS	3.385	C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
Canonical SMILES	CACTVS	3.385	C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
InChI	InChI	1.03	InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1
InChIKey	InChI	1.03	KTEIFNKAUNYNJU-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1825141
PubChem	56671814
ChEMBL	CHEMBL1825141
ChEBI	CHEBI:77555
CCDC/CSD	JURZOO, JURZOO01

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