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

C25H25ClF2N4O3 — CID 160650417

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

6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide (PubChem CID 160650417) has the molecular formula C25H25ClF2N4O3 and a molecular weight of 502.95 g/mol. Its IUPAC name is 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]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-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
• PubChem CID: 160650417
• Molecular Formula: C25H25ClF2N4O3
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.16
• IUPAC Name: 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCCC1=O)NC(=O)C1CC2(CN1C(=O)c1cc3cccc(Cl)c3[nH]1)CC(F)(F)C2
• InChI: InChI=1S/C25H25ClF2N4O3/c26-17-5-1-4-15-8-18(31-21(15)17)23(35)32-13-24(11-25(27,28)12-24)9-19(32)22(34)30-16(10-29)7-14-3-2-6-20(14)33/h1,4-5,8,14,16,19,31H,2-3,6-7,9,11-13H2,(H,30,34)/t14-,16-,19?/m0/s1
• InChIKey: RKINVIQAUAHQNJ-QAQDEBIESA-N
• XLogP: 4.22
• TPSA: 106.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.95
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
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-[(1S)-2-oxocyclopentyl]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-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide (CID 160650417) is 6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]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-[(1S)-2-oxocyclopentyl]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-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide is N#C[C@H](C[C@@H]1CCCC1=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-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide?

The InChIKey is RKINVIQAUAHQNJ-QAQDEBIESA-N. The full InChI is InChI=1S/C25H25ClF2N4O3/c26-17-5-1-4-15-8-18(31-21(15)17)23(35)32-13-24(11-25(27,28)12-24)9-19(32)22(34)30-16(10-29)7-14-3-2-6-20(14)33/h1,4-5,8,14,16,19,31H,2-3,6-7,9,11-13H2,(H,30,34)/t14-,16-,19?/m0/s1.

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

6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide has a molecular weight of 502.95 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 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-[(1S)-2-oxocyclopentyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide is sourced from PubChem (CID 160650417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).