N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C29H32F3N7O3 — CID 156839020

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2nc(C3CC4(CCN3C(=O)C35CC3(F)C5)CC4)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H32F3N7O3/c1-15-20(38-42-37-15)24(40)35-21(16-4-6-29(31,32)7-5-16)23-34-18-3-2-17(33-22(18)36-23)19-12-26(8-9-26)10-11-39(19)25(41)27-13-28(27,30)14-27/h2-3,16,19,21H,4-14H2,1H3,(H,35,40)(H,33,34,36)/t19?,21-,27?,28?/m0/s1
InChIKeyQHOOBRVMIYLYRF-BTVCOOLHSA-N
MW583.62 g/mol
LogP4.89
Rot. Bonds6

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156839020) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID156839020
Molecular FormulaC29H32F3N7O3
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2nc(C3CC4(CCN3C(=O)C35CC3(F)C5)CC4)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H32F3N7O3/c1-15-20(38-42-37-15)24(40)35-21(16-4-6-29(31,32)7-5-16)23-34-18-3-2-17(33-22(18)36-23)19-12-26(8-9-26)10-11-39(19)25(41)27-13-28(27,30)14-27/h2-3,16,19,21H,4-14H2,1H3,(H,35,40)(H,33,34,36)/t19?,21-,27?,28?/m0/s1
InChIKeyQHOOBRVMIYLYRF-BTVCOOLHSA-N
XLogP4.89
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

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CID 156838991
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CID 156838998

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 156839020) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-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-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2nc(C3CC4(CCN3C(=O)C35CC3(F)C5)CC4)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is QHOOBRVMIYLYRF-BTVCOOLHSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-15-20(38-42-37-15)24(40)35-21(16-4-6-29(31,32)7-5-16)23-34-18-3-2-17(33-22(18)36-23)19-12-26(8-9-26)10-11-39(19)25(41)27-13-28(27,30)14-27/h2-3,16,19,21H,4-14H2,1H3,(H,35,40)(H,33,34,36)/t19?,21-,27?,28?/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[6-(3-fluorobicyclo[1.1.0]butane-1-carbonyl)-6-azaspiro[2.5]octan-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156839020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).