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

C26H25F3N6O3S — CID 66770529

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(-n2nc(C)cc2N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)ccn1
InChIInChI=1S/C26H25F3N6O3S/c1-16-11-18(7-10-31-16)35-23(12-17(2)33-35)34-14-19(13-21(34)24(36)32-25(15-30)8-9-25)39(37,38)22-6-4-3-5-20(22)26(27,28)29/h3-7,10-12,19,21H,8-9,13-14H2,1-2H3,(H,32,36)/t19-,21+/m1/s1
InChIKeyWBCGQQSVFAYKMS-CTNGQTDRSA-N
MW558.59 g/mol
LogP3.50
Rot. Bonds6

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

(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 66770529) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID66770529
Molecular FormulaC26H25F3N6O3S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(-n2nc(C)cc2N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)ccn1
InChIInChI=1S/C26H25F3N6O3S/c1-16-11-18(7-10-31-16)35-23(12-17(2)33-35)34-14-19(13-21(34)24(36)32-25(15-30)8-9-25)39(37,38)22-6-4-3-5-20(22)26(27,28)29/h3-7,10-12,19,21H,8-9,13-14H2,1-2H3,(H,32,36)/t19-,21+/m1/s1
InChIKeyWBCGQQSVFAYKMS-CTNGQTDRSA-N
XLogP3.50
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 66770529) is (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)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-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1cc(-n2nc(C)cc2N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)ccn1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is WBCGQQSVFAYKMS-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c1-16-11-18(7-10-31-16)35-23(12-17(2)33-35)34-14-19(13-21(34)24(36)32-25(15-30)8-9-25)39(37,38)22-6-4-3-5-20(22)26(27,28)29/h3-7,10-12,19,21H,8-9,13-14H2,1-2H3,(H,32,36)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 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-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 66770529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).