4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide

C27H33F2N7O3 — CID 156624545

IUPAC4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide
SMILESCC1CCC([C@H](c2nc3nc(C4COCC4C(=O)N4CC(F)(F)C4)ccc3[nH]2)c2cnn(C)c2C(N)=O)CC1
InChIInChI=1S/C27H33F2N7O3/c1-14-3-5-15(6-4-14)21(16-9-31-35(2)22(16)23(30)37)25-33-20-8-7-19(32-24(20)34-25)17-10-39-11-18(17)26(38)36-12-27(28,29)13-36/h7-9,14-15,17-18,21H,3-6,10-13H2,1-2H3,(H2,30,37)(H,32,33,34)/t14?,15?,17?,18?,21-/m0/s1
InChIKeyHTXXDRYSXRCGEN-CONMBIDNSA-N
MW541.60 g/mol
LogP2.96
Rot. Bonds6

About 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide

4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 156624545) has the molecular formula C27H33F2N7O3 and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide
PubChem CID156624545
Molecular FormulaC27H33F2N7O3
Molecular Weight541.60 g/mol
Exact Mass541.26
IUPAC Name4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide
SMILESCC1CCC([C@H](c2nc3nc(C4COCC4C(=O)N4CC(F)(F)C4)ccc3[nH]2)c2cnn(C)c2C(N)=O)CC1
InChIInChI=1S/C27H33F2N7O3/c1-14-3-5-15(6-4-14)21(16-9-31-35(2)22(16)23(30)37)25-33-20-8-7-19(32-24(20)34-25)17-10-39-11-18(17)26(38)36-12-27(28,29)13-36/h7-9,14-15,17-18,21H,3-6,10-13H2,1-2H3,(H2,30,37)(H,32,33,34)/t14?,15?,17?,18?,21-/m0/s1
InChIKeyHTXXDRYSXRCGEN-CONMBIDNSA-N
XLogP2.96
TPSA132.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide (CID 156624545) is 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide is CC1CCC([C@H](c2nc3nc(C4COCC4C(=O)N4CC(F)(F)C4)ccc3[nH]2)c2cnn(C)c2C(N)=O)CC1.
What is the InChIKey of 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is HTXXDRYSXRCGEN-CONMBIDNSA-N. The full InChI is InChI=1S/C27H33F2N7O3/c1-14-3-5-15(6-4-14)21(16-9-31-35(2)22(16)23(30)37)25-33-20-8-7-19(32-24(20)34-25)17-10-39-11-18(17)26(38)36-12-27(28,29)13-36/h7-9,14-15,17-18,21H,3-6,10-13H2,1-2H3,(H2,30,37)(H,32,33,34)/t14?,15?,17?,18?,21-/m0/s1.
What are the key properties of 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide?
4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxolan-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 156624545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).