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Summary

Name:	2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C22 H22 Cl F2 N3 O3
Formal charge:	0
Formula weight:	449.878 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{(S)-(2-chlorophenyl)[2-(4,4-difluoropiperidin-1-yl)ethoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[(~{S})-2-[4,4-bis(fluoranyl)piperidin-1-yl]ethoxy-(2-chlorophenyl)methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4ccc(Cl)c(C(c2cc1c(c(C(=O)O)ccn1)n2)OCCN3CCC(F)(CC3)F)c4
InChI	InChI	1.03	InChI=1S/C22H22ClF2N3O3/c23-16-4-2-1-3-14(16)20(31-12-11-28-9-6-22(24,25)7-10-28)18-13-17-19(27-18)15(21(29)30)5-8-26-17/h1-5,8,13,20,27H,6-7,9-12H2,(H,29,30)/t20-/m0/s1
InChIKey	InChI	1.03	QCUMGQXPGZQHID-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCCN3CCC(F)(F)CC3)c4ccccc4Cl
SMILES	CACTVS	3.385	OC(=O)c1ccnc2cc([nH]c12)[CH](OCCN3CCC(F)(F)CC3)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCCN4CCC(CC4)(F)F)Cl

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