(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C25H23F3N6O4S — CID 46945614

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2cc[nH]c(=O)c2)n1
InChIInChI=1S/C25H23F3N6O4S/c1-15-10-22(34(32-15)16-6-9-30-21(35)11-16)33-13-17(12-19(33)23(36)31-24(14-29)7-8-24)39(37,38)20-5-3-2-4-18(20)25(26,27)28/h2-6,9-11,17,19H,7-8,12-13H2,1H3,(H,30,35)(H,31,36)/t17-,19+/m1/s1
InChIKeyXKZNNPGVJICYJY-MJGOQNOKSA-N
MW560.56 g/mol
LogP2.48
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46945614) has the molecular formula C25H23F3N6O4S and a molecular weight of 560.56 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46945614
Molecular FormulaC25H23F3N6O4S
Molecular Weight560.56 g/mol
Exact Mass560.15
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2cc[nH]c(=O)c2)n1
InChIInChI=1S/C25H23F3N6O4S/c1-15-10-22(34(32-15)16-6-9-30-21(35)11-16)33-13-17(12-19(33)23(36)31-24(14-29)7-8-24)39(37,38)20-5-3-2-4-18(20)25(26,27)28/h2-6,9-11,17,19H,7-8,12-13H2,1H3,(H,30,35)(H,31,36)/t17-,19+/m1/s1
InChIKeyXKZNNPGVJICYJY-MJGOQNOKSA-N
XLogP2.48
TPSA140.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46945614) is (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2cc[nH]c(=O)c2)n1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XKZNNPGVJICYJY-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H23F3N6O4S/c1-15-10-22(34(32-15)16-6-9-30-21(35)11-16)33-13-17(12-19(33)23(36)31-24(14-29)7-8-24)39(37,38)20-5-3-2-4-18(20)25(26,27)28/h2-6,9-11,17,19H,7-8,12-13H2,1H3,(H,30,35)(H,31,36)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-oxo-1H-pyridin-4-yl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46945614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).