(2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C24H28F3N5O3S — CID 46945026

IUPAC(2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-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(C(C)(C)C)n1
InChIInChI=1S/C24H28F3N5O3S/c1-15-11-20(32(30-15)22(2,3)4)31-13-16(12-18(31)21(33)29-23(14-28)9-10-23)36(34,35)19-8-6-5-7-17(19)24(25,26)27/h5-8,11,16,18H,9-10,12-13H2,1-4H3,(H,29,33)/t16-,18+/m1/s1
InChIKeyKJQBGHJLZQVCMT-AEFFLSMTSA-N
MW523.58 g/mol
LogP3.56
Rot. Bonds5

About (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46945026) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46945026
Molecular FormulaC24H28F3N5O3S
Molecular Weight523.58 g/mol
Exact Mass523.19
IUPAC Name(2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-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(C(C)(C)C)n1
InChIInChI=1S/C24H28F3N5O3S/c1-15-11-20(32(30-15)22(2,3)4)31-13-16(12-18(31)21(33)29-23(14-28)9-10-23)36(34,35)19-8-6-5-7-17(19)24(25,26)27/h5-8,11,16,18H,9-10,12-13H2,1-4H3,(H,29,33)/t16-,18+/m1/s1
InChIKeyKJQBGHJLZQVCMT-AEFFLSMTSA-N
XLogP3.56
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46945026) is (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-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(C(C)(C)C)n1.
What is the InChIKey of (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is KJQBGHJLZQVCMT-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-15-11-20(32(30-15)22(2,3)4)31-13-16(12-18(31)21(33)29-23(14-28)9-10-23)36(34,35)19-8-6-5-7-17(19)24(25,26)27/h5-8,11,16,18H,9-10,12-13H2,1-4H3,(H,29,33)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-tert-butyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46945026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).