4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide

C17H17F3N2O3S — CID 25221704

IUPAC4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
SMILESCCCS(=O)(=O)C(c1cnc(C(N)=O)cc1C)c1c(F)ccc(F)c1F
InChIInChI=1S/C17H17F3N2O3S/c1-3-6-26(24,25)16(14-11(18)4-5-12(19)15(14)20)10-8-22-13(17(21)23)7-9(10)2/h4-5,7-8,16H,3,6H2,1-2H3,(H2,21,23)
InChIKeyAIXAWLLUMIWWKF-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.82
Rot. Bonds6

About 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide

4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide (PubChem CID 25221704) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
PubChem CID25221704
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide
SMILESCCCS(=O)(=O)C(c1cnc(C(N)=O)cc1C)c1c(F)ccc(F)c1F
InChIInChI=1S/C17H17F3N2O3S/c1-3-6-26(24,25)16(14-11(18)4-5-12(19)15(14)20)10-8-22-13(17(21)23)7-9(10)2/h4-5,7-8,16H,3,6H2,1-2H3,(H2,21,23)
InChIKeyAIXAWLLUMIWWKF-UHFFFAOYSA-N
XLogP2.82
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide (CID 25221704) is 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide is CCCS(=O)(=O)C(c1cnc(C(N)=O)cc1C)c1c(F)ccc(F)c1F.
What is the InChIKey of 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide?
The InChIKey is AIXAWLLUMIWWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-3-6-26(24,25)16(14-11(18)4-5-12(19)15(14)20)10-8-22-13(17(21)23)7-9(10)2/h4-5,7-8,16H,3,6H2,1-2H3,(H2,21,23).
What are the key properties of 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide?
4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide has a molecular weight of 386.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[propylsulfonyl-(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 25221704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).