N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H24F3IN2O4S — CID 174498106

About N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 174498106) has the molecular formula C27H24F3IN2O4S and a molecular weight of 656.46 g/mol. Its IUPAC name is N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 174498106
• Molecular Formula: C27H24F3IN2O4S
• Molecular Weight: 656.46 g/mol
• Exact Mass: 656.05
• IUPAC Name: N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1c(I)cc(C(=O)NCc2ccc(S(=O)(=O)CC=CC3CC3)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H24F3IN2O4S/c1-17-24(31)15-23(26(35)33(17)21-6-2-5-20(14-21)27(28,29)30)25(34)32-16-19-9-11-22(12-10-19)38(36,37)13-3-4-18-7-8-18/h2-6,9-12,14-15,18H,7-8,13,16H2,1H3,(H,32,34)
• InChIKey: BQENPFKBFPHENW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 85.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.46
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 174498106) is N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(I)cc(C(=O)NCc2ccc(S(=O)(=O)CC=CC3CC3)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is BQENPFKBFPHENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3IN2O4S/c1-17-24(31)15-23(26(35)33(17)21-6-2-5-20(14-21)27(28,29)30)25(34)32-16-19-9-11-22(12-10-19)38(36,37)13-3-4-18-7-8-18/h2-6,9-12,14-15,18H,7-8,13,16H2,1H3,(H,32,34).

What are the key properties of N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 656.46 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-cyclopropylprop-2-enylsulfonyl)phenyl]methyl]-5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 174498106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).