4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

C25H31ClN6O2S — CID 91343062

IUPAC4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2CC(Sc3ccccc3Cl)CC2C(=O)NC2(C#N)CC2)n(CCN2CCOCC2)n1
InChIInChI=1S/C25H31ClN6O2S/c1-18-14-23(32(29-18)9-8-30-10-12-34-13-11-30)31-16-19(35-22-5-3-2-4-20(22)26)15-21(31)24(33)28-25(17-27)6-7-25/h2-5,14,19,21H,6-13,15-16H2,1H3,(H,28,33)
InChIKeyIRFYSZWNQJRNOM-UHFFFAOYSA-N
MW515.08 g/mol
LogP3.09
Rot. Bonds8

About 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 91343062) has the molecular formula C25H31ClN6O2S and a molecular weight of 515.08 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID91343062
Molecular FormulaC25H31ClN6O2S
Molecular Weight515.08 g/mol
Exact Mass514.19
IUPAC Name4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(N2CC(Sc3ccccc3Cl)CC2C(=O)NC2(C#N)CC2)n(CCN2CCOCC2)n1
InChIInChI=1S/C25H31ClN6O2S/c1-18-14-23(32(29-18)9-8-30-10-12-34-13-11-30)31-16-19(35-22-5-3-2-4-20(22)26)15-21(31)24(33)28-25(17-27)6-7-25/h2-5,14,19,21H,6-13,15-16H2,1H3,(H,28,33)
InChIKeyIRFYSZWNQJRNOM-UHFFFAOYSA-N
XLogP3.09
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4R)-4-(2-chloro-4-fluorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543745
(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945025
(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543815
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide
CID 66772141
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543474
(2S,4R)-1-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946227
(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-methylsulfonylpyrrolidine-2-carboxamide
CID 59543701
(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945224
(2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 66771969
1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile
CID 162562118
3-[4-[2-[(2S,4R)-4-(4-chlorophenyl)sulfanyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carbonyl]azetidin-1-yl]piperidin-1-yl]propanoic acid
CID 121281862
ethyl 4-[2-[(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-[2-(trifluoromethoxy)phenyl]sulfanylpyrrolidine-1-carbonyl]azetidin-1-yl]piperidine-1-carboxylate
CID 71712112

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 91343062) is 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is Cc1cc(N2CC(Sc3ccccc3Cl)CC2C(=O)NC2(C#N)CC2)n(CCN2CCOCC2)n1.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is IRFYSZWNQJRNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O2S/c1-18-14-23(32(29-18)9-8-30-10-12-34-13-11-30)31-16-19(35-22-5-3-2-4-20(22)26)15-21(31)24(33)28-25(17-27)6-7-25/h2-5,14,19,21H,6-13,15-16H2,1H3,(H,28,33).
What are the key properties of 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?
4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 515.08 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-morpholin-4-ylethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91343062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).