(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide

C23H30FN5O4S — CID 138466768

About (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 138466768) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138466768
• Molecular Formula: C23H30FN5O4S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.20
• IUPAC Name: (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(F)c(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)N3CC(C#N)C3)C2)c1
• InChI: InChI=1S/C23H30FN5O4S/c1-16-6-7-20(24)19(10-16)12-26-22(30)21-5-3-9-29(21)23(31)18-4-2-8-27(15-18)34(32,33)28-13-17(11-25)14-28/h6-7,10,17-18,21H,2-5,8-9,12-15H2,1H3,(H,26,30)/t18-,21+/m0/s1
• InChIKey: OYMLKYBLGLQGHQ-GHTZIAJQSA-N
• XLogP: 1.15
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	1.15
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-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 138466768) is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(F)c(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN(S(=O)(=O)N3CC(C#N)C3)C2)c1.

What is the InChIKey of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is OYMLKYBLGLQGHQ-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-16-6-7-20(24)19(10-16)12-26-22(30)21-5-3-9-29(21)23(31)18-4-2-8-27(15-18)34(32,33)28-13-17(11-25)14-28/h6-7,10,17-18,21H,2-5,8-9,12-15H2,1H3,(H,26,30)/t18-,21+/m0/s1.

What are the key properties of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide?

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 1.15, 6 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-[(2-fluoro-5-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138466768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).