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

C24H20ClF6N5O4S — CID 130366328

IUPAC(2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H20ClF6N5O4S/c25-15-9-13(36-8-3-18(34-36)23(26,27)28)1-2-17(15)41(39,40)14-10-16(19(37)33-21(12-32)4-5-21)35(11-14)20(38)22(6-7-22)24(29,30)31/h1-3,8-9,14,16H,4-7,10-11H2,(H,33,37)/t14-,16+/m1/s1
InChIKeyJAOAWOQCYMMPEI-ZBFHGGJFSA-N
MW623.96 g/mol
LogP3.80
Rot. Bonds6

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

(2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 130366328) has the molecular formula C24H20ClF6N5O4S and a molecular weight of 623.96 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID130366328
Molecular FormulaC24H20ClF6N5O4S
Molecular Weight623.96 g/mol
Exact Mass623.08
IUPAC Name(2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H20ClF6N5O4S/c25-15-9-13(36-8-3-18(34-36)23(26,27)28)1-2-17(15)41(39,40)14-10-16(19(37)33-21(12-32)4-5-21)35(11-14)20(38)22(6-7-22)24(29,30)31/h1-3,8-9,14,16H,4-7,10-11H2,(H,33,37)/t14-,16+/m1/s1
InChIKeyJAOAWOQCYMMPEI-ZBFHGGJFSA-N
XLogP3.80
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.96
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 130366328) is (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is JAOAWOQCYMMPEI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H20ClF6N5O4S/c25-15-9-13(36-8-3-18(34-36)23(26,27)28)1-2-17(15)41(39,40)14-10-16(19(37)33-21(12-32)4-5-21)35(11-14)20(38)22(6-7-22)24(29,30)31/h1-3,8-9,14,16H,4-7,10-11H2,(H,33,37)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 623.96 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130366328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).