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

C17H14F6N2O3S — CID 25221473

IUPAC4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide
SMILESCc1cc(C(N)=O)ncc1C(c1c(F)ccc(F)c1F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C17H14F6N2O3S/c1-8-6-12(16(24)26)25-7-9(8)15(29(27,28)5-4-17(21,22)23)13-10(18)2-3-11(19)14(13)20/h2-3,6-7,15H,4-5H2,1H3,(H2,24,26)
InChIKeyHFFPJUZWAQNVLL-UHFFFAOYSA-N
MW440.37 g/mol
LogP3.36
Rot. Bonds6

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

4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide (PubChem CID 25221473) has the molecular formula C17H14F6N2O3S and a molecular weight of 440.37 g/mol. Its IUPAC name is 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide
PubChem CID25221473
Molecular FormulaC17H14F6N2O3S
Molecular Weight440.37 g/mol
Exact Mass440.06
IUPAC Name4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide
SMILESCc1cc(C(N)=O)ncc1C(c1c(F)ccc(F)c1F)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C17H14F6N2O3S/c1-8-6-12(16(24)26)25-7-9(8)15(29(27,28)5-4-17(21,22)23)13-10(18)2-3-11(19)14(13)20/h2-3,6-7,15H,4-5H2,1H3,(H2,24,26)
InChIKeyHFFPJUZWAQNVLL-UHFFFAOYSA-N
XLogP3.36
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide (CID 25221473) is 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide is Cc1cc(C(N)=O)ncc1C(c1c(F)ccc(F)c1F)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide?
The InChIKey is HFFPJUZWAQNVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O3S/c1-8-6-12(16(24)26)25-7-9(8)15(29(27,28)5-4-17(21,22)23)13-10(18)2-3-11(19)14(13)20/h2-3,6-7,15H,4-5H2,1H3,(H2,24,26).
What are the key properties of 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide?
4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2,3,6-trifluorophenyl)-(3,3,3-trifluoropropylsulfonyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 25221473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).