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

C27H26F3N5O3S — CID 46945025

IUPAC(2R,4R)-1-(2-benzyl-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(Cc2ccccc2)n1
InChIInChI=1S/C27H26F3N5O3S/c1-18-13-24(35(33-18)15-19-7-3-2-4-8-19)34-16-20(14-22(34)25(36)32-26(17-31)11-12-26)39(37,38)23-10-6-5-9-21(23)27(28,29)30/h2-10,13,20,22H,11-12,14-16H2,1H3,(H,32,36)/t20-,22-/m1/s1
InChIKeyXCGZLWDQAQDHTK-IFMALSPDSA-N
MW557.60 g/mol
LogP3.85
Rot. Bonds7

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

(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46945025) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is (2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46945025
Molecular FormulaC27H26F3N5O3S
Molecular Weight557.60 g/mol
Exact Mass557.17
IUPAC Name(2R,4R)-1-(2-benzyl-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(Cc2ccccc2)n1
InChIInChI=1S/C27H26F3N5O3S/c1-18-13-24(35(33-18)15-19-7-3-2-4-8-19)34-16-20(14-22(34)25(36)32-26(17-31)11-12-26)39(37,38)23-10-6-5-9-21(23)27(28,29)30/h2-10,13,20,22H,11-12,14-16H2,1H3,(H,32,36)/t20-,22-/m1/s1
InChIKeyXCGZLWDQAQDHTK-IFMALSPDSA-N
XLogP3.85
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46945025) is (2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-(2-benzyl-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(Cc2ccccc2)n1.
What is the InChIKey of (2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XCGZLWDQAQDHTK-IFMALSPDSA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-18-13-24(35(33-18)15-19-7-3-2-4-8-19)34-16-20(14-22(34)25(36)32-26(17-31)11-12-26)39(37,38)23-10-6-5-9-21(23)27(28,29)30/h2-10,13,20,22H,11-12,14-16H2,1H3,(H,32,36)/t20-,22-/m1/s1.
What are the key properties of (2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 557.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(2-benzyl-5-methylpyrazol-3-yl)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46945025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).