N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C27H29F5N6O4 — CID 23656921

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 23656921) has the molecular formula C27H29F5N6O4 and a molecular weight of 596.56 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• PubChem CID: 23656921
• Molecular Formula: C27H29F5N6O4
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.22
• IUPAC Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCOC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C27H29F5N6O4/c28-19-4-1-3-18(22(19)29)16-6-7-20(24(39)37(15-16)13-14-42-27(30,31)32)34-25(40)36-11-8-17(9-12-36)38-21-5-2-10-33-23(21)35-26(38)41/h1-5,10,16-17,20H,6-9,11-15H2,(H,34,40)(H,33,35,41)/t16-,20-/m1/s1
• InChIKey: ZFMZZZFMTWJEHQ-OXQOHEQNSA-N
• XLogP: 3.66
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 23656921) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

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

The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CCOC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

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

The InChIKey is ZFMZZZFMTWJEHQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C27H29F5N6O4/c28-19-4-1-3-18(22(19)29)16-6-7-20(24(39)37(15-16)13-14-42-27(30,31)32)34-25(40)36-11-8-17(9-12-36)38-21-5-2-10-33-23(21)35-26(38)41/h1-5,10,16-17,20H,6-9,11-15H2,(H,34,40)(H,33,35,41)/t16-,20-/m1/s1.

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

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 596.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 23656921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).