(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

C24H31N5O4S — CID 142545275

About (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (PubChem CID 142545275) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142545275
• Molecular Formula: C24H31N5O4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.21
• IUPAC Name: (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
• SMILES: N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@@H]3CCc4ccccc43)C2)C1
• InChI: InChI=1S/C24H31N5O4S/c25-13-17-14-28(15-17)34(32,33)27-11-3-6-19(16-27)24(31)29-12-4-8-22(29)23(30)26-21-10-9-18-5-1-2-7-20(18)21/h1-2,5,7,17,19,21-22H,3-4,6,8-12,14-16H2,(H,26,30)/t19-,21+,22+/m0/s1
• InChIKey: LYQBGERTOPHSCO-KSEOMHKRSA-N
• XLogP: 1.19
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (CID 142545275) is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is N#CC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3C(=O)N[C@@H]3CCc4ccccc43)C2)C1.

What is the InChIKey of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is LYQBGERTOPHSCO-KSEOMHKRSA-N. The full InChI is InChI=1S/C24H31N5O4S/c25-13-17-14-28(15-17)34(32,33)27-11-3-6-19(16-27)24(31)29-12-4-8-22(29)23(30)26-21-10-9-18-5-1-2-7-20(18)21/h1-2,5,7,17,19,21-22H,3-4,6,8-12,14-16H2,(H,26,30)/t19-,21+,22+/m0/s1.

What are the key properties of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide?

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142545275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).