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

C25H22ClF3N6O3S — CID 59543466

IUPAC(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-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(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C25H22ClF3N6O3S/c1-15-10-22(35(33-15)16-6-9-31-21(26)11-16)34-13-17(12-19(34)23(36)32-24(14-30)7-8-24)39(37,38)20-5-3-2-4-18(20)25(27,28)29/h2-6,9-11,17,19H,7-8,12-13H2,1H3,(H,32,36)/t17-,19+/m1/s1
InChIKeyXAFWMVONBNQBRL-MJGOQNOKSA-N
MW579.00 g/mol
LogP3.84
Rot. Bonds6

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

(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 59543466) has the molecular formula C25H22ClF3N6O3S and a molecular weight of 579.00 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID59543466
Molecular FormulaC25H22ClF3N6O3S
Molecular Weight579.00 g/mol
Exact Mass578.11
IUPAC Name(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-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(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C25H22ClF3N6O3S/c1-15-10-22(35(33-15)16-6-9-31-21(26)11-16)34-13-17(12-19(34)23(36)32-24(14-30)7-8-24)39(37,38)20-5-3-2-4-18(20)25(27,28)29/h2-6,9-11,17,19H,7-8,12-13H2,1H3,(H,32,36)/t17-,19+/m1/s1
InChIKeyXAFWMVONBNQBRL-MJGOQNOKSA-N
XLogP3.84
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.00
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 59543466) is (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-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(-c2ccnc(Cl)c2)n1.
What is the InChIKey of (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is XAFWMVONBNQBRL-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3S/c1-15-10-22(35(33-15)16-6-9-31-21(26)11-16)34-13-17(12-19(34)23(36)32-24(14-30)7-8-24)39(37,38)20-5-3-2-4-18(20)25(27,28)29/h2-6,9-11,17,19H,7-8,12-13H2,1H3,(H,32,36)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 579.00 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59543466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).