(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide

C25H30F5N5O4S — CID 154606411

About (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide (PubChem CID 154606411) has the molecular formula C25H30F5N5O4S and a molecular weight of 591.60 g/mol. Its IUPAC name is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 154606411
• Molecular Formula: C25H30F5N5O4S
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.19
• IUPAC Name: (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1)c1cc(F)c(C(F)(F)F)cc1F
• InChI: InChI=1S/C25H30F5N5O4S/c1-2-21(17-9-20(27)18(10-19(17)26)25(28,29)30)32-23(36)22-6-4-8-35(22)24(37)16-5-3-7-33(14-16)40(38,39)34-12-15(11-31)13-34/h9-10,15-16,21-22H,2-8,12-14H2,1H3,(H,32,36)/t16-,21-,22+/m0/s1
• InChIKey: WEBBPFNASQTUDW-WQTXXOFMSA-N
• XLogP: 2.95
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	2.95
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-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide (CID 154606411) is (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN(S(=O)(=O)N2CC(C#N)C2)C1)c1cc(F)c(C(F)(F)F)cc1F.

What is the InChIKey of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide?

The InChIKey is WEBBPFNASQTUDW-WQTXXOFMSA-N. The full InChI is InChI=1S/C25H30F5N5O4S/c1-2-21(17-9-20(27)18(10-19(17)26)25(28,29)30)32-23(36)22-6-4-8-35(22)24(37)16-5-3-7-33(14-16)40(38,39)34-12-15(11-31)13-34/h9-10,15-16,21-22H,2-8,12-14H2,1H3,(H,32,36)/t16-,21-,22+/m0/s1.

What are the key properties of (2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide?

(2R)-1-[(3S)-1-(3-cyanoazetidin-1-yl)sulfonylpiperidine-3-carbonyl]-N-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide has a molecular weight of 591.60 g/mol, XLogP of 2.95, 7 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-[(1S)-1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154606411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).