4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

C26H24ClF3N4O4S — CID 75246072

IUPAC4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2CC(S(=O)(=O)c3ccc(-c4ccnc(Cl)c4)cc3C(F)(F)F)CC2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C26H24ClF3N4O4S/c1-24(5-6-24)23(36)34-13-17(12-19(34)22(35)33-25(14-31)7-8-25)39(37,38)20-3-2-15(10-18(20)26(28,29)30)16-4-9-32-21(27)11-16/h2-4,9-11,17,19H,5-8,12-13H2,1H3,(H,33,35)
InChIKeyVTYGCLCKJSDZFA-UHFFFAOYSA-N
MW581.02 g/mol
LogP4.14
Rot. Bonds6

About 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 75246072) has the molecular formula C26H24ClF3N4O4S and a molecular weight of 581.02 g/mol. Its IUPAC name is 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID75246072
Molecular FormulaC26H24ClF3N4O4S
Molecular Weight581.02 g/mol
Exact Mass580.12
IUPAC Name4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)N2CC(S(=O)(=O)c3ccc(-c4ccnc(Cl)c4)cc3C(F)(F)F)CC2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C26H24ClF3N4O4S/c1-24(5-6-24)23(36)34-13-17(12-19(34)22(35)33-25(14-31)7-8-25)39(37,38)20-3-2-15(10-18(20)26(28,29)30)16-4-9-32-21(27)11-16/h2-4,9-11,17,19H,5-8,12-13H2,1H3,(H,33,35)
InChIKeyVTYGCLCKJSDZFA-UHFFFAOYSA-N
XLogP4.14
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.02
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 75246072) is 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is CC1(C(=O)N2CC(S(=O)(=O)c3ccc(-c4ccnc(Cl)c4)cc3C(F)(F)F)CC2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is VTYGCLCKJSDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O4S/c1-24(5-6-24)23(36)34-13-17(12-19(34)22(35)33-25(14-31)7-8-25)39(37,38)20-3-2-15(10-18(20)26(28,29)30)16-4-9-32-21(27)11-16/h2-4,9-11,17,19H,5-8,12-13H2,1H3,(H,33,35).
What are the key properties of 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide?
4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 581.02 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 75246072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).