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

C28H28F3N5O3S — CID 59543469

IUPAC(2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)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(CCc2ccccc2)n1
InChIInChI=1S/C28H28F3N5O3S/c1-19-15-25(36(34-19)14-11-20-7-3-2-4-8-20)35-17-21(16-23(35)26(37)33-27(18-32)12-13-27)40(38,39)24-10-6-5-9-22(24)28(29,30)31/h2-10,15,21,23H,11-14,16-17H2,1H3,(H,33,37)/t21-,23-/m1/s1
InChIKeyJFTZDOIFWCIKSV-FYYLOGMGSA-N
MW571.63 g/mol
LogP4.05
Rot. Bonds8

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

(2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543469) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59543469
Molecular FormulaC28H28F3N5O3S
Molecular Weight571.63 g/mol
Exact Mass571.19
IUPAC Name(2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)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(CCc2ccccc2)n1
InChIInChI=1S/C28H28F3N5O3S/c1-19-15-25(36(34-19)14-11-20-7-3-2-4-8-20)35-17-21(16-23(35)26(37)33-27(18-32)12-13-27)40(38,39)24-10-6-5-9-22(24)28(29,30)31/h2-10,15,21,23H,11-14,16-17H2,1H3,(H,33,37)/t21-,23-/m1/s1
InChIKeyJFTZDOIFWCIKSV-FYYLOGMGSA-N
XLogP4.05
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59543469) is (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)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(CCc2ccccc2)n1.
What is the InChIKey of (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is JFTZDOIFWCIKSV-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-19-15-25(36(34-19)14-11-20-7-3-2-4-8-20)35-17-21(16-23(35)26(37)33-27(18-32)12-13-27)40(38,39)24-10-6-5-9-22(24)28(29,30)31/h2-10,15,21,23H,11-14,16-17H2,1H3,(H,33,37)/t21-,23-/m1/s1.
What are the key properties of (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 571.63 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).