N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C29H31F6N7O3 — CID 156839003

IUPACN-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NC(c1nc2nc([C@@H]3C[C@H](C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H31F6N7O3/c1-14-20(41-45-40-14)24(43)38-21(15-4-7-28(31,32)8-5-15)23-37-18-3-2-17(36-22(18)39-23)19-10-16(29(33,34)35)6-9-42(19)25(44)26-11-27(30,12-26)13-26/h2-3,15-16,19,21H,4-13H2,1H3,(H,38,43)(H,36,37,39)/t16-,19+,21?,26?,27?/m1/s1
InChIKeyZXLYMFAZKGQJGN-NRVCQKTPSA-N
MW639.60 g/mol
LogP5.68
Rot. Bonds6

About N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156839003) has the molecular formula C29H31F6N7O3 and a molecular weight of 639.60 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID156839003
Molecular FormulaC29H31F6N7O3
Molecular Weight639.60 g/mol
Exact Mass639.24
IUPAC NameN-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)NC(c1nc2nc([C@@H]3C[C@H](C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H31F6N7O3/c1-14-20(41-45-40-14)24(43)38-21(15-4-7-28(31,32)8-5-15)23-37-18-3-2-17(36-22(18)39-23)19-10-16(29(33,34)35)6-9-42(19)25(44)26-11-27(30,12-26)13-26/h2-3,15-16,19,21H,4-13H2,1H3,(H,38,43)(H,36,37,39)/t16-,19+,21?,26?,27?/m1/s1
InChIKeyZXLYMFAZKGQJGN-NRVCQKTPSA-N
XLogP5.68
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 156839003) is N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)NC(c1nc2nc([C@@H]3C[C@H](C(F)(F)F)CCN3C(=O)C34CC(F)(C3)C4)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is ZXLYMFAZKGQJGN-NRVCQKTPSA-N. The full InChI is InChI=1S/C29H31F6N7O3/c1-14-20(41-45-40-14)24(43)38-21(15-4-7-28(31,32)8-5-15)23-37-18-3-2-17(36-22(18)39-23)19-10-16(29(33,34)35)6-9-42(19)25(44)26-11-27(30,12-26)13-26/h2-3,15-16,19,21H,4-13H2,1H3,(H,38,43)(H,36,37,39)/t16-,19+,21?,26?,27?/m1/s1.
What are the key properties of N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 639.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)-[5-[(2S,4R)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-4-(trifluoromethyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156839003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).