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4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide

C28H30FN5O4S — CID 143152759

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
SMILESCSc1ccc(Nc2c(C(=O)N(C)C3CC3)c(N(C=O)c3cccc(NC(C)=O)c3)c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C28H30FN5O4S/c1-16-25(34(15-35)20-8-6-7-18(13-20)30-17(2)36)24(28(38)32(3)19-9-10-19)26(33(4)27(16)37)31-23-12-11-21(39-5)14-22(23)29/h6-8,11-15,19,31H,9-10H2,1-5H3,(H,30,36)
InChIKeyJIUQTSDVTYQGQZ-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.79
Rot. Bonds9

About 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide

4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide (PubChem CID 143152759) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
PubChem CID143152759
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
SMILESCSc1ccc(Nc2c(C(=O)N(C)C3CC3)c(N(C=O)c3cccc(NC(C)=O)c3)c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C28H30FN5O4S/c1-16-25(34(15-35)20-8-6-7-18(13-20)30-17(2)36)24(28(38)32(3)19-9-10-19)26(33(4)27(16)37)31-23-12-11-21(39-5)14-22(23)29/h6-8,11-15,19,31H,9-10H2,1-5H3,(H,30,36)
InChIKeyJIUQTSDVTYQGQZ-UHFFFAOYSA-N
XLogP4.79
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide (CID 143152759) is 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide is CSc1ccc(Nc2c(C(=O)N(C)C3CC3)c(N(C=O)c3cccc(NC(C)=O)c3)c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?
The InChIKey is JIUQTSDVTYQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-16-25(34(15-35)20-8-6-7-18(13-20)30-17(2)36)24(28(38)32(3)19-9-10-19)26(33(4)27(16)37)31-23-12-11-21(39-5)14-22(23)29/h6-8,11-15,19,31H,9-10H2,1-5H3,(H,30,36).
What are the key properties of 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?
4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-N-formylanilino)-N-cyclopropyl-2-(2-fluoro-4-methylsulfanylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 143152759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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