(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

C27H25ClF3N3O5S — CID 59543480

IUPAC(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2CC2c2ccccc2)CC1
InChIInChI=1S/C27H25ClF3N3O5S/c28-21-10-17(39-15-27(29,30)31)6-7-23(21)40(37,38)18-11-22(24(35)33-26(14-32)8-9-26)34(13-18)25(36)20-12-19(20)16-4-2-1-3-5-16/h1-7,10,18-20,22H,8-9,11-13,15H2,(H,33,35)/t18-,19?,20?,22+/m1/s1
InChIKeyBWWPBJSYLFAHAW-LCLFBYRMSA-N
MW596.03 g/mol
LogP4.00
Rot. Bonds8

About (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 59543480) has the molecular formula C27H25ClF3N3O5S and a molecular weight of 596.03 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID59543480
Molecular FormulaC27H25ClF3N3O5S
Molecular Weight596.03 g/mol
Exact Mass595.12
IUPAC Name(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2CC2c2ccccc2)CC1
InChIInChI=1S/C27H25ClF3N3O5S/c28-21-10-17(39-15-27(29,30)31)6-7-23(21)40(37,38)18-11-22(24(35)33-26(14-32)8-9-26)34(13-18)25(36)20-12-19(20)16-4-2-1-3-5-16/h1-7,10,18-20,22H,8-9,11-13,15H2,(H,33,35)/t18-,19?,20?,22+/m1/s1
InChIKeyBWWPBJSYLFAHAW-LCLFBYRMSA-N
XLogP4.00
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.03
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 59543480) is (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)CN2C(=O)C2CC2c2ccccc2)CC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is BWWPBJSYLFAHAW-LCLFBYRMSA-N. The full InChI is InChI=1S/C27H25ClF3N3O5S/c28-21-10-17(39-15-27(29,30)31)6-7-23(21)40(37,38)18-11-22(24(35)33-26(14-32)8-9-26)34(13-18)25(36)20-12-19(20)16-4-2-1-3-5-16/h1-7,10,18-20,22H,8-9,11-13,15H2,(H,33,35)/t18-,19?,20?,22+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 596.03 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-phenylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).