(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C30H27F6N3O5S — CID 130366195

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccccc4OC4CC4)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H27F6N3O5S/c31-29(32,33)21-13-17(20-3-1-2-4-23(20)44-18-6-7-18)5-8-24(21)45(42,43)19-14-22(25(40)38-27(16-37)9-10-27)39(15-19)26(41)28(11-12-28)30(34,35)36/h1-5,8,13,18-19,22H,6-7,9-12,14-15H2,(H,38,40)/t19-,22+/m1/s1
InChIKeyDRKDGVKEZOQTEJ-KNQAVFIVSA-N
MW655.62 g/mol
LogP5.17
Rot. Bonds8

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366195) has the molecular formula C30H27F6N3O5S and a molecular weight of 655.62 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366195
Molecular FormulaC30H27F6N3O5S
Molecular Weight655.62 g/mol
Exact Mass655.16
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-c4ccccc4OC4CC4)cc3C(F)(F)F)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H27F6N3O5S/c31-29(32,33)21-13-17(20-3-1-2-4-23(20)44-18-6-7-18)5-8-24(21)45(42,43)19-14-22(25(40)38-27(16-37)9-10-27)39(15-19)26(41)28(11-12-28)30(34,35)36/h1-5,8,13,18-19,22H,6-7,9-12,14-15H2,(H,38,40)/t19-,22+/m1/s1
InChIKeyDRKDGVKEZOQTEJ-KNQAVFIVSA-N
XLogP5.17
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-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

Related Compounds

US10689339, Example 7
CID 130366169
US10689339, Example 5
CID 130366243
US10689339, Example 4
CID 130366305
US10689339, Example 38
CID 130366531
US10689339, Example 40
CID 130366578
US10689339, Example 22
CID 130382250
US10689339, Example 20
CID 130382325
US10689339, Example 45
CID 130382381
US10689339, Example 42
CID 130382412
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 74627693
(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 59543496
tert-butyl (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-1-carboxylate
CID 59543554

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366195) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-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-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-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(-c4ccccc4OC4CC4)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-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is DRKDGVKEZOQTEJ-KNQAVFIVSA-N. The full InChI is InChI=1S/C30H27F6N3O5S/c31-29(32,33)21-13-17(20-3-1-2-4-23(20)44-18-6-7-18)5-8-24(21)45(42,43)19-14-22(25(40)38-27(16-37)9-10-27)39(15-19)26(41)28(11-12-28)30(34,35)36/h1-5,8,13,18-19,22H,6-7,9-12,14-15H2,(H,38,40)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 655.62 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyclopropyloxyphenyl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).