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

C28H25F3N4O4S — CID 130366587

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2ccccc2C#N)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C28H25F3N4O4S/c1-17-12-18(21-5-3-2-4-19(21)14-32)6-7-23(17)40(38,39)20-13-22(24(36)34-26(16-33)8-9-26)35(15-20)25(37)27(10-11-27)28(29,30)31/h2-7,12,20,22H,8-11,13,15H2,1H3,(H,34,36)/t20-,22+/m1/s1
InChIKeyLYWKWUNIHKQMAU-IRLDBZIGSA-N
MW570.59 g/mol
LogP3.79
Rot. Bonds6

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

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366587) has the molecular formula C28H25F3N4O4S and a molecular weight of 570.59 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366587
Molecular FormulaC28H25F3N4O4S
Molecular Weight570.59 g/mol
Exact Mass570.15
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCc1cc(-c2ccccc2C#N)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1
InChIInChI=1S/C28H25F3N4O4S/c1-17-12-18(21-5-3-2-4-19(21)14-32)6-7-23(17)40(38,39)20-13-22(24(36)34-26(16-33)8-9-26)35(15-20)25(37)27(10-11-27)28(29,30)31/h2-7,12,20,22H,8-11,13,15H2,1H3,(H,34,36)/t20-,22+/m1/s1
InChIKeyLYWKWUNIHKQMAU-IRLDBZIGSA-N
XLogP3.79
TPSA131.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366587) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cc1cc(-c2ccccc2C#N)ccc1S(=O)(=O)[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)N(C(=O)C2(C(F)(F)F)CC2)C1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is LYWKWUNIHKQMAU-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H25F3N4O4S/c1-17-12-18(21-5-3-2-4-19(21)14-32)6-7-23(17)40(38,39)20-13-22(24(36)34-26(16-33)8-9-26)35(15-20)25(37)27(10-11-27)28(29,30)31/h2-7,12,20,22H,8-11,13,15H2,1H3,(H,34,36)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 570.59 g/mol, XLogP of 3.79, 6 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-cyanophenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).