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

C27H32F2N6O3S — CID 11432931

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-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-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 11432931) has the molecular formula C27H32F2N6O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-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-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• PubChem CID: 11432931
• Molecular Formula: C27H32F2N6O3S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.22
• IUPAC Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• SMILES: CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
• InChI: InChI=1S/C27H32F2N6O3S/c1-39-15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38/h2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38)/t17-,21-/m1/s1
• InChIKey: FXGAKFCCNIIEPA-DYESRHJHSA-N
• XLogP: 3.49
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.49
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)-1-(2-methylsulfanylethyl)-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-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 11432931) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-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-methylsulfanylethyl)-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-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is CSCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.

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

The InChIKey is FXGAKFCCNIIEPA-DYESRHJHSA-N. The full InChI is InChI=1S/C27H32F2N6O3S/c1-39-15-14-34-16-17(19-4-2-5-20(28)23(19)29)7-8-21(25(34)36)31-26(37)33-12-9-18(10-13-33)35-22-6-3-11-30-24(22)32-27(35)38/h2-6,11,17-18,21H,7-10,12-16H2,1H3,(H,31,37)(H,30,32,38)/t17-,21-/m1/s1.

What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)-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-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 558.66 g/mol, XLogP of 3.49, 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)-1-(2-methylsulfanylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11432931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).