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

C24H28F3N5O3S — CID 46945223

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)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(CC(C)C)n1
InChIInChI=1S/C24H28F3N5O3S/c1-15(2)12-32-21(10-16(3)30-32)31-13-17(11-19(31)22(33)29-23(14-28)8-9-23)36(34,35)20-7-5-4-6-18(20)24(25,26)27/h4-7,10,15,17,19H,8-9,11-13H2,1-3H3,(H,29,33)/t17-,19+/m1/s1
InChIKeyVFEMSVWYPSRFIO-MJGOQNOKSA-N
MW523.58 g/mol
LogP3.46
Rot. Bonds7

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

(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46945223) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46945223
Molecular FormulaC24H28F3N5O3S
Molecular Weight523.58 g/mol
Exact Mass523.19
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)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(CC(C)C)n1
InChIInChI=1S/C24H28F3N5O3S/c1-15(2)12-32-21(10-16(3)30-32)31-13-17(11-19(31)22(33)29-23(14-28)8-9-23)36(34,35)20-7-5-4-6-18(20)24(25,26)27/h4-7,10,15,17,19H,8-9,11-13H2,1-3H3,(H,29,33)/t17-,19+/m1/s1
InChIKeyVFEMSVWYPSRFIO-MJGOQNOKSA-N
XLogP3.46
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46945223) is (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)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-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)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(CC(C)C)n1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is VFEMSVWYPSRFIO-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-15(2)12-32-21(10-16(3)30-32)31-13-17(11-19(31)22(33)29-23(14-28)8-9-23)36(34,35)20-7-5-4-6-18(20)24(25,26)27/h4-7,10,15,17,19H,8-9,11-13H2,1-3H3,(H,29,33)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46945223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).