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

C26H30F2N6O4 — CID 23656920

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

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 23656920) has the molecular formula C26H30F2N6O4 and a molecular weight of 528.56 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-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)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• PubChem CID: 23656920
• Molecular Formula: C26H30F2N6O4
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-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(CCO)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C26H30F2N6O4/c27-19-4-1-3-18(22(19)28)16-6-7-20(24(36)33(15-16)13-14-35)30-25(37)32-11-8-17(9-12-32)34-21-5-2-10-29-23(21)31-26(34)38/h1-5,10,16-17,20,35H,6-9,11-15H2,(H,30,37)(H,29,31,38)/t16-,20-/m1/s1
• InChIKey: WQJBPGOXGSKUOY-OXQOHEQNSA-N
• XLogP: 2.12
• TPSA: 123.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-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)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 23656920) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-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)-1-(2-hydroxyethyl)-2-oxoazepan-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)-1-(2-hydroxyethyl)-2-oxoazepan-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(CCO)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

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

The InChIKey is WQJBPGOXGSKUOY-OXQOHEQNSA-N. The full InChI is InChI=1S/C26H30F2N6O4/c27-19-4-1-3-18(22(19)28)16-6-7-20(24(36)33(15-16)13-14-35)30-25(37)32-11-8-17(9-12-32)34-21-5-2-10-29-23(21)31-26(34)38/h1-5,10,16-17,20,35H,6-9,11-15H2,(H,30,37)(H,29,31,38)/t16-,20-/m1/s1.

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

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 23656920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).