(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C28H21F8N3O6S — CID 130382381

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C28H21F8N3O6S/c29-26(30,31)17-9-14(15-1-3-19-20(10-15)45-28(35,36)44-19)2-4-21(17)46(42,43)16-11-18(22(40)38-24(13-37)5-6-24)39(12-16)23(41)25(7-8-25)27(32,33)34/h1-4,9-10,16,18H,5-8,11-12H2,(H,38,40)/t16-,18+/m1/s1
InChIKeyLVGSCWLOHLKEGK-AEFFLSMTSA-N
MW679.54 g/mol
LogP4.95
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130382381) has the molecular formula C28H21F8N3O6S and a molecular weight of 679.54 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130382381
Molecular FormulaC28H21F8N3O6S
Molecular Weight679.54 g/mol
Exact Mass679.10
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C28H21F8N3O6S/c29-26(30,31)17-9-14(15-1-3-19-20(10-15)45-28(35,36)44-19)2-4-21(17)46(42,43)16-11-18(22(40)38-24(13-37)5-6-24)39(12-16)23(41)25(7-8-25)27(32,33)34/h1-4,9-10,16,18H,5-8,11-12H2,(H,38,40)/t16-,18+/m1/s1
InChIKeyLVGSCWLOHLKEGK-AEFFLSMTSA-N
XLogP4.95
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]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)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130382381) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccc5c(c4)OC(F)(F)O5)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is LVGSCWLOHLKEGK-AEFFLSMTSA-N. The full InChI is InChI=1S/C28H21F8N3O6S/c29-26(30,31)17-9-14(15-1-3-19-20(10-15)45-28(35,36)44-19)2-4-21(17)46(42,43)16-11-18(22(40)38-24(13-37)5-6-24)39(12-16)23(41)25(7-8-25)27(32,33)34/h1-4,9-10,16,18H,5-8,11-12H2,(H,38,40)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 679.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130382381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).