6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide

C25H26ClF2N5O3 — CID 175458533

About 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide

6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide (PubChem CID 175458533) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 g/mol. Its IUPAC name is 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide.

Molecular Properties

• Compound Name: 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
• PubChem CID: 175458533
• Molecular Formula: C25H26ClF2N5O3
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.17
• IUPAC Name: 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
• SMILES: N#C[C@H](CC1CCCNC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2
• InChI: InChI=1S/C25H26ClF2N5O3/c26-17-5-1-3-14-8-18(32-20(14)17)23(36)33-13-24(11-25(27,28)12-24)9-19(33)22(35)31-16(10-29)7-15-4-2-6-30-21(15)34/h1,3,5,8,15-16,19,32H,2,4,6-7,9,11-13H2,(H,30,34)(H,31,35)/t15?,16-,19?/m0/s1
• InChIKey: WNEOHPWHJQODPZ-WUJZJPHMSA-N
• XLogP: 3.38
• TPSA: 118.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?

The IUPAC name of 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide (CID 175458533) is 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide.

What is the SMILES notation for 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?

The canonical SMILES for 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide is N#C[C@H](CC1CCCNC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2.

What is the InChIKey of 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?

The InChIKey is WNEOHPWHJQODPZ-WUJZJPHMSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c26-17-5-1-3-14-8-18(32-20(14)17)23(36)33-13-24(11-25(27,28)12-24)9-19(33)22(35)31-16(10-29)7-15-4-2-6-30-21(15)34/h1,3,5,8,15-16,19,32H,2,4,6-7,9,11-13H2,(H,30,34)(H,31,35)/t15?,16-,19?/m0/s1.

What are the key properties of 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?

6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide has a molecular weight of 517.96 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide is sourced from PubChem (CID 175458533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).