(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

C23H25ClF3N3O5S — CID 46946225

IUPAC(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C)CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H25ClF3N3O5S/c1-13(23(25,26)27)35-14-3-4-18(16(24)9-14)36(33,34)15-10-17(19(31)29-22(12-28)7-8-22)30(11-15)20(32)21(2)5-6-21/h3-4,9,13,15,17H,5-8,10-11H2,1-2H3,(H,29,31)/t13-,15+,17+/m0/s1
InChIKeyHDSCZNUPELMQHT-YSVLISHTSA-N
MW547.98 g/mol
LogP3.39
Rot. Bonds7

About (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 46946225) has the molecular formula C23H25ClF3N3O5S and a molecular weight of 547.98 g/mol. Its IUPAC name is (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID46946225
Molecular FormulaC23H25ClF3N3O5S
Molecular Weight547.98 g/mol
Exact Mass547.12
IUPAC Name(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESC[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C)CC3)C2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C23H25ClF3N3O5S/c1-13(23(25,26)27)35-14-3-4-18(16(24)9-14)36(33,34)15-10-17(19(31)29-22(12-28)7-8-22)30(11-15)20(32)21(2)5-6-21/h3-4,9,13,15,17H,5-8,10-11H2,1-2H3,(H,29,31)/t13-,15+,17+/m0/s1
InChIKeyHDSCZNUPELMQHT-YSVLISHTSA-N
XLogP3.39
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.98
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)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 21
CID 130366360
(2S,4R)-N-[1-[amino(sulfanyl)methyl]cyclopropyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 74331698
(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-methanimidoylcyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 137349834
(2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 46945226
(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 46946027
(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 46946028
(2S,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 46946226
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 46946415
(2S,4R)-4-(2-chloro-benzenesulfonyl)-2-(1-cyano-cyclopropylcarbamoyl)-pyrrolidine-1-carboxylic acid 4-fluoro-phenyl ester
CID 46946608
(1S,2S,4S)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
CID 49835322
(1R,3R)-3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 49835628

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 46946225) is (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(C)CC3)C2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is HDSCZNUPELMQHT-YSVLISHTSA-N. The full InChI is InChI=1S/C23H25ClF3N3O5S/c1-13(23(25,26)27)35-14-3-4-18(16(24)9-14)36(33,34)15-10-17(19(31)29-22(12-28)7-8-22)30(11-15)20(32)21(2)5-6-21/h3-4,9,13,15,17H,5-8,10-11H2,1-2H3,(H,29,31)/t13-,15+,17+/m0/s1.
What are the key properties of (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 547.98 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46946225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).