N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C58H64F4N16O7 — CID 160670472

About N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 160670472) has the molecular formula C58H64F4N16O7 and a molecular weight of 1173.25 g/mol. Its IUPAC name is N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 160670472
• Molecular Formula: C58H64F4N16O7
• Molecular Weight: 1173.25 g/mol
• Exact Mass: 1172.51
• IUPAC Name: N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)N[C@H](c1nc2c(ccc(-c3c[n+]([O-])ccc3C(=O)N3CC(F)(F)C3)[n+]2[O-])[nH]1)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](c1nc2nc(-c3c[n+]([O-])ccc3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1
• InChI: InChI=1S/C29H32F2N8O4.C29H32F2N8O3/c1-3-38-23(10-12-32-38)27(40)34-24(18-6-4-17(2)5-7-18)25-33-21-8-9-22(39(43)26(21)35-25)20-14-37(42)13-11-19(20)28(41)36-15-29(30,31)16-36;1-3-39-23(10-12-32-39)27(40)35-24(18-6-4-17(2)5-7-18)26-34-22-9-8-21(33-25(22)36-26)20-14-38(42)13-11-19(20)28(41)37-15-29(30,31)16-37/h8-14,17-18,24H,3-7,15-16H2,1-2H3,(H,33,35)(H,34,40);8-14,17-18,24H,3-7,15-16H2,1-2H3,(H,35,40)(H,33,34,36)/t2*17?,18?,24-/m00/s1
• InChIKey: RMWCKCLYOYHXNT-JEDZTYSOSA-N
• XLogP: 6.96
• TPSA: 285.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.25
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 160670472) is N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(ccc(-c3c[n+]([O-])ccc3C(=O)N3CC(F)(F)C3)[n+]2[O-])[nH]1)C1CCC(C)CC1.CCn1nccc1C(=O)N[C@H](c1nc2nc(-c3c[n+]([O-])ccc3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C)CC1.

What is the InChIKey of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is RMWCKCLYOYHXNT-JEDZTYSOSA-N. The full InChI is InChI=1S/C29H32F2N8O4.C29H32F2N8O3/c1-3-38-23(10-12-32-38)27(40)34-24(18-6-4-17(2)5-7-18)25-33-21-8-9-22(39(43)26(21)35-25)20-14-37(42)13-11-19(20)28(41)36-15-29(30,31)16-36;1-3-39-23(10-12-32-39)27(40)35-24(18-6-4-17(2)5-7-18)26-34-22-9-8-21(33-25(22)36-26)20-14-38(42)13-11-19(20)28(41)37-15-29(30,31)16-37/h8-14,17-18,24H,3-7,15-16H2,1-2H3,(H,33,35)(H,34,40);8-14,17-18,24H,3-7,15-16H2,1-2H3,(H,35,40)(H,33,34,36)/t2*17?,18?,24-/m00/s1.

What are the key properties of N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?

N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 1173.25 g/mol, XLogP of 6.96, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide;N-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)-1-oxidopyridin-1-ium-3-yl]-4-oxido-1H-imidazo[4,5-b]pyridin-4-ium-2-yl]-(4-methylcyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 160670472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).