(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C24H27ClF3N5O4S — CID 59543563

IUPAC(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(N4CCNCC4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H27ClF3N5O4S/c25-17-11-15(32-9-7-30-8-10-32)1-2-19(17)38(36,37)16-12-18(20(34)31-22(14-29)3-4-22)33(13-16)21(35)23(5-6-23)24(26,27)28/h1-2,11,16,18,30H,3-10,12-13H2,(H,31,34)/t16-,18+/m1/s1
InChIKeyOFEUJVSPIGSEJR-AEFFLSMTSA-N
MW574.03 g/mol
LogP2.01
Rot. Bonds6

About (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 59543563) has the molecular formula C24H27ClF3N5O4S and a molecular weight of 574.03 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID59543563
Molecular FormulaC24H27ClF3N5O4S
Molecular Weight574.03 g/mol
Exact Mass573.14
IUPAC Name(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(N4CCNCC4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C24H27ClF3N5O4S/c25-17-11-15(32-9-7-30-8-10-32)1-2-19(17)38(36,37)16-12-18(20(34)31-22(14-29)3-4-22)33(13-16)21(35)23(5-6-23)24(26,27)28/h1-2,11,16,18,30H,3-10,12-13H2,(H,31,34)/t16-,18+/m1/s1
InChIKeyOFEUJVSPIGSEJR-AEFFLSMTSA-N
XLogP2.01
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.03
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-[2-chloro-4-(4,4-difluoropiperidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 59543840
tert-butyl (2S,4R)-4-(2-chloro-4-piperidin-1-ylphenyl)sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59543713
(2S,4R)-4-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonyl-1-[1-(6-chloro-3-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543846
(2S,4R)-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(3-methyloxetane-3-carbonyl)pyrrolidine-2-carboxamide
CID 59543652
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 68500139
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543762
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-methylpyridin-1-ium-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145356726
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2-ethoxyphenyl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366578
(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 71680051
(2R,4R)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 59543744
4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 91423276
4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 75246072

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 59543563) is (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)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(N4CCNCC4)cc3Cl)CN2C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is OFEUJVSPIGSEJR-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H27ClF3N5O4S/c25-17-11-15(32-9-7-30-8-10-32)1-2-19(17)38(36,37)16-12-18(20(34)31-22(14-29)3-4-22)33(13-16)21(35)23(5-6-23)24(26,27)28/h1-2,11,16,18,30H,3-10,12-13H2,(H,31,34)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 574.03 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-piperazin-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).