2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide

C25H25F2IN4O5S — CID 156808889

IUPAC2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide
SMILESCONC(=O)c1cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c(=O)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C25H25F2IN4O5S/c1-25(9-10-25)38(35,36)31-20-6-4-5-14(21(20)27)11-15-12-17(23(33)30-37-3)22(32(2)24(15)34)29-19-8-7-16(28)13-18(19)26/h4-8,12-13,29,31H,9-11H2,1-3H3,(H,30,33)
InChIKeyTZSUJFHSWGXSAL-UHFFFAOYSA-N
MW658.47 g/mol
LogP4.19
Rot. Bonds9

About 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide

2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 156808889) has the molecular formula C25H25F2IN4O5S and a molecular weight of 658.47 g/mol. Its IUPAC name is 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID156808889
Molecular FormulaC25H25F2IN4O5S
Molecular Weight658.47 g/mol
Exact Mass658.06
IUPAC Name2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide
SMILESCONC(=O)c1cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c(=O)n(C)c1Nc1ccc(I)cc1F
InChIInChI=1S/C25H25F2IN4O5S/c1-25(9-10-25)38(35,36)31-20-6-4-5-14(21(20)27)11-15-12-17(23(33)30-37-3)22(32(2)24(15)34)29-19-8-7-16(28)13-18(19)26/h4-8,12-13,29,31H,9-11H2,1-3H3,(H,30,33)
InChIKeyTZSUJFHSWGXSAL-UHFFFAOYSA-N
XLogP4.19
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.47
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide (CID 156808889) is 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide is CONC(=O)c1cc(Cc2cccc(NS(=O)(=O)C3(C)CC3)c2F)c(=O)n(C)c1Nc1ccc(I)cc1F.
What is the InChIKey of 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is TZSUJFHSWGXSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2IN4O5S/c1-25(9-10-25)38(35,36)31-20-6-4-5-14(21(20)27)11-15-12-17(23(33)30-37-3)22(32(2)24(15)34)29-19-8-7-16(28)13-18(19)26/h4-8,12-13,29,31H,9-11H2,1-3H3,(H,30,33).
What are the key properties of 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide?
2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 658.47 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclopropyl)sulfonylamino]phenyl]methyl]-N-methoxy-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).