2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide

C27H30ClF2N5O3 — CID 175458240

About 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide

2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 175458240) has the molecular formula C27H30ClF2N5O3 and a molecular weight of 546.02 g/mol. Its IUPAC name is 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 175458240
• Molecular Formula: C27H30ClF2N5O3
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: N#CC(C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1
• InChI: InChI=1S/C27H30ClF2N5O3/c28-19-5-1-3-16-12-20(34-22(16)19)25(38)35-15-26(6-8-27(29,30)9-7-26)13-21(35)24(37)33-18(14-31)11-17-4-2-10-32-23(17)36/h1,3,5,12,17-18,21,34H,2,4,6-11,13,15H2,(H,32,36)(H,33,37)/t17-,18?,21?/m0/s1
• InChIKey: RNDXQTITGCWYRM-XPQZIERPSA-N
• XLogP: 4.16
• TPSA: 118.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide (CID 175458240) is 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide is N#CC(C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC(F)(F)CC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.

What is the InChIKey of 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is RNDXQTITGCWYRM-XPQZIERPSA-N. The full InChI is InChI=1S/C27H30ClF2N5O3/c28-19-5-1-3-16-12-20(34-22(16)19)25(38)35-15-26(6-8-27(29,30)9-7-26)13-21(35)24(37)33-18(14-31)11-17-4-2-10-32-23(17)36/h1,3,5,12,17-18,21,34H,2,4,6-11,13,15H2,(H,32,36)(H,33,37)/t17-,18?,21?/m0/s1.

What are the key properties of 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide?

2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 546.02 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-chloro-1H-indole-2-carbonyl)-N-[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 175458240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).