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

C27H30ClF3N6O3S — CID 59543829

IUPAC(2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C27H30ClF3N6O3S/c1-2-35-10-12-36(13-11-35)18-5-6-23(21(28)14-18)41(39,40)19-15-22(25(38)34-26(17-32)7-8-26)37(16-19)24-20(27(29,30)31)4-3-9-33-24/h3-6,9,14,19,22H,2,7-8,10-13,15-16H2,1H3,(H,34,38)/t19-,22+/m1/s1
InChIKeyCZCVHOZGJZYVFQ-KNQAVFIVSA-N
MW611.09 g/mol
LogP3.49
Rot. Bonds7

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

(2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 59543829) has the molecular formula C27H30ClF3N6O3S and a molecular weight of 611.09 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID59543829
Molecular FormulaC27H30ClF3N6O3S
Molecular Weight611.09 g/mol
Exact Mass610.17
IUPAC Name(2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C27H30ClF3N6O3S/c1-2-35-10-12-36(13-11-35)18-5-6-23(21(28)14-18)41(39,40)19-15-22(25(38)34-26(17-32)7-8-26)37(16-19)24-20(27(29,30)31)4-3-9-33-24/h3-6,9,14,19,22H,2,7-8,10-13,15-16H2,1H3,(H,34,38)/t19-,22+/m1/s1
InChIKeyCZCVHOZGJZYVFQ-KNQAVFIVSA-N
XLogP3.49
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.09
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57333985
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57336212
(S)-5-chloro-6-(4-(3-(2-fluoro-4-(methylsulfonyl)phenylamino)-2-oxopyrrolidin-1-yl)piperidin-1-yl)-N,N-dimethylnicotinamide
CID 54670712
(3S)-1-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
CID 54670896
5-chloro-2-[4-[(3S)-3-(2-fluoro-4-methylsulfonylanilino)-2-oxopyrrolidin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 54671180
(3S)-1-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
CID 54671181
1-({2-[(6-Chloropyridin-3-yl)amino]pyridin-4-yl}methyl)-5,5-dimethyl-3-{4-[(trifluoromethyl)thio]phenyl}-imidazolidine-2,4-dione
CID 57625064
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 59543465
(2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 59543529
(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 59543551
(2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 59543681
(2R,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidine-2-carboxamide
CID 59543845

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 59543829) is (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CCN1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is CZCVHOZGJZYVFQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H30ClF3N6O3S/c1-2-35-10-12-36(13-11-35)18-5-6-23(21(28)14-18)41(39,40)19-15-22(25(38)34-26(17-32)7-8-26)37(16-19)24-20(27(29,30)31)4-3-9-33-24/h3-6,9,14,19,22H,2,7-8,10-13,15-16H2,1H3,(H,34,38)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 611.09 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).