N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C29H29F2N7O3 — CID 11376411

About N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 11376411) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• PubChem CID: 11376411
• Molecular Formula: C29H29F2N7O3
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• SMILES: O=C(NC1CCC(c2cccc(F)c2F)CN(c2ccncc2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C29H29F2N7O3/c30-22-4-1-3-21(25(22)31)18-6-7-23(27(39)37(17-18)19-8-13-32-14-9-19)34-28(40)36-15-10-20(11-16-36)38-24-5-2-12-33-26(24)35-29(38)41/h1-5,8-9,12-14,18,20,23H,6-7,10-11,15-17H2,(H,34,40)(H,33,35,41)
• InChIKey: VPLDNSMXKWCKJY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 11376411) is N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is O=C(NC1CCC(c2cccc(F)c2F)CN(c2ccncc2)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

The InChIKey is VPLDNSMXKWCKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c30-22-4-1-3-21(25(22)31)18-6-7-23(27(39)37(17-18)19-8-13-32-14-9-19)34-28(40)36-15-10-20(11-16-36)38-24-5-2-12-33-26(24)35-29(38)41/h1-5,8-9,12-14,18,20,23H,6-7,10-11,15-17H2,(H,34,40)(H,33,35,41).

What are the key properties of N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?

N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,3-difluorophenyl)-2-oxo-1-pyridin-4-ylazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11376411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).