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

C25H21ClF4N6O3S — CID 46945409

IUPAC(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C25H21ClF4N6O3S/c1-14-8-22(36(34-14)16-4-7-32-21(26)10-16)35-12-17(11-19(35)23(37)33-24(13-31)5-6-24)40(38,39)20-3-2-15(27)9-18(20)25(28,29)30/h2-4,7-10,17,19H,5-6,11-12H2,1H3,(H,33,37)/t17-,19+/m1/s1
InChIKeyYXRAPDCIMAWTLG-MJGOQNOKSA-N
MW596.99 g/mol
LogP3.98
Rot. Bonds6

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

(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 46945409) has the molecular formula C25H21ClF4N6O3S and a molecular weight of 596.99 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[4-fluoro-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-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID46945409
Molecular FormulaC25H21ClF4N6O3S
Molecular Weight596.99 g/mol
Exact Mass596.10
IUPAC Name(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2C(=O)NC2(C#N)CC2)n(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C25H21ClF4N6O3S/c1-14-8-22(36(34-14)16-4-7-32-21(26)10-16)35-12-17(11-19(35)23(37)33-24(13-31)5-6-24)40(38,39)20-3-2-15(27)9-18(20)25(28,29)30/h2-4,7-10,17,19H,5-6,11-12H2,1H3,(H,33,37)/t17-,19+/m1/s1
InChIKeyYXRAPDCIMAWTLG-MJGOQNOKSA-N
XLogP3.98
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.99
LogP ≤ 53.98
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-[4-fluoro-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-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 46945409) is (2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[4-fluoro-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-[4-fluoro-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-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(F)cc3C(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-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YXRAPDCIMAWTLG-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H21ClF4N6O3S/c1-14-8-22(36(34-14)16-4-7-32-21(26)10-16)35-12-17(11-19(35)23(37)33-24(13-31)5-6-24)40(38,39)20-3-2-15(27)9-18(20)25(28,29)30/h2-4,7-10,17,19H,5-6,11-12H2,1H3,(H,33,37)/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-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2-chloro-4-pyridinyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 596.99 g/mol, XLogP of 3.98, 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-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46945409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).