(2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C23H26F3N5O4S — CID 138466425

About (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 138466425) has the molecular formula C23H26F3N5O4S and a molecular weight of 525.55 g/mol. Its IUPAC name is (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138466425
• Molecular Formula: C23H26F3N5O4S
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.17
• IUPAC Name: (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: N#CC1CN(S(=O)(=O)N2CC(C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(C(F)(F)F)cc3)C3CC32)C1
• InChI: InChI=1S/C23H26F3N5O4S/c24-23(25,26)16-5-3-14(4-6-16)10-28-21(32)19-2-1-7-30(19)22(33)18-13-31(20-8-17(18)20)36(34,35)29-11-15(9-27)12-29/h3-6,15,17-20H,1-2,7-8,10-13H2,(H,28,32)/t17?,18?,19-,20?/m1/s1
• InChIKey: DJWBPUGPEAQFFE-WMGUDHAHSA-N
• XLogP: 1.33
• TPSA: 113.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 138466425) is (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is N#CC1CN(S(=O)(=O)N2CC(C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(C(F)(F)F)cc3)C3CC32)C1.

What is the InChIKey of (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DJWBPUGPEAQFFE-WMGUDHAHSA-N. The full InChI is InChI=1S/C23H26F3N5O4S/c24-23(25,26)16-5-3-14(4-6-16)10-28-21(32)19-2-1-7-30(19)22(33)18-13-31(20-8-17(18)20)36(34,35)29-11-15(9-27)12-29/h3-6,15,17-20H,1-2,7-8,10-13H2,(H,28,32)/t17?,18?,19-,20?/m1/s1.

What are the key properties of (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 525.55 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(3-cyanoazetidin-1-yl)sulfonyl-2-azabicyclo[3.1.0]hexane-4-carbonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138466425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).