N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide

C27H31F2N5O3 — CID 11562547

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide (PubChem CID 11562547) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
• PubChem CID: 11562547
• Molecular Formula: C27H31F2N5O3
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
• SMILES: CCC(=O)N1C[C@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ncccc23)CC[C@@H](c2cccc(F)c2F)C1
• InChI: InChI=1S/C27H31F2N5O3/c1-2-22(35)34-15-17(19-5-3-7-21(28)23(19)29)8-9-18(16-34)31-26(37)33-13-10-27(11-14-33)20-6-4-12-30-24(20)32-25(27)36/h3-7,12,17-18H,2,8-11,13-16H2,1H3,(H,31,37)(H,30,32,36)/t17-,18-/m1/s1
• InChIKey: AEMFMRCYLCNWAM-QZTJIDSGSA-N
• XLogP: 3.54
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?

The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide (CID 11562547) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide.

What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?

The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide is CCC(=O)N1C[C@H](NC(=O)N2CCC3(CC2)C(=O)Nc2ncccc23)CC[C@@H](c2cccc(F)c2F)C1.

What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?

The InChIKey is AEMFMRCYLCNWAM-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-2-22(35)34-15-17(19-5-3-7-21(28)23(19)29)8-9-18(16-34)31-26(37)33-13-10-27(11-14-33)20-6-4-12-30-24(20)32-25(27)36/h3-7,12,17-18H,2,8-11,13-16H2,1H3,(H,31,37)(H,30,32,36)/t17-,18-/m1/s1.

What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 11562547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).