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Summary Geometry Related PDB entries

VOJ

Summary

Name:	3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
Formula:	C20 H19 F N6 O
Formal charge:	0
Formula weight:	378.403 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
OpenEye OEToolkits	2.0.7	3-[(1~{S})-1-(5-fluoranyl-2-pyrazol-1-yl-phenyl)ethoxy]-5-(3-methyl-1~{H}-pyrazol-4-yl)pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(c(OC(c2cc(ccc2n1cccn1)F)C)cc(c3)c4cnnc4C)N
InChI	InChI	1.03	InChI=1S/C20H19FN6O/c1-12-17(11-24-26-12)14-8-19(20(22)23-10-14)28-13(2)16-9-15(21)4-5-18(16)27-7-3-6-25-27/h3-11,13H,1-2H3,(H2,22,23)(H,24,26)/t13-/m0/s1
InChIKey	InChI	1.03	NLKNKFKEIUZQIO-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4cccn4
SMILES	CACTVS	3.385	C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4cccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c[nH]n1)c2cc(c(nc2)N)O[C@@H](C)c3cc(ccc3n4cccn4)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c[nH]n1)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4cccn4)F

246905

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