4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide

C25H25FIN5O3 — CID 166637587

IUPAC4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
SMILESCC(=O)Nc1cccc(Nc2c(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1
InChIInChI=1S/C25H25FIN5O3/c1-13-22(29-18-6-4-5-17(12-18)28-14(2)33)21(24(34)30-16-8-9-16)23(32(3)25(13)35)31-20-10-7-15(27)11-19(20)26/h4-7,10-12,16,29,31H,8-9H2,1-3H3,(H,28,33)(H,30,34)
InChIKeyORROOIIFRSDIMG-UHFFFAOYSA-N
MW589.41 g/mol
LogP4.78
Rot. Bonds7

About 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide

4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (PubChem CID 166637587) has the molecular formula C25H25FIN5O3 and a molecular weight of 589.41 g/mol. Its IUPAC name is 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
PubChem CID166637587
Molecular FormulaC25H25FIN5O3
Molecular Weight589.41 g/mol
Exact Mass589.10
IUPAC Name4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
SMILESCC(=O)Nc1cccc(Nc2c(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1
InChIInChI=1S/C25H25FIN5O3/c1-13-22(29-18-6-4-5-17(12-18)28-14(2)33)21(24(34)30-16-8-9-16)23(32(3)25(13)35)31-20-10-7-15(27)11-19(20)26/h4-7,10-12,16,29,31H,8-9H2,1-3H3,(H,28,33)(H,30,34)
InChIKeyORROOIIFRSDIMG-UHFFFAOYSA-N
XLogP4.78
TPSA104.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.41
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (CID 166637587) is 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is CC(=O)Nc1cccc(Nc2c(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1.
What is the InChIKey of 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?
The InChIKey is ORROOIIFRSDIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FIN5O3/c1-13-22(29-18-6-4-5-17(12-18)28-14(2)33)21(24(34)30-16-8-9-16)23(32(3)25(13)35)31-20-10-7-15(27)11-19(20)26/h4-7,10-12,16,29,31H,8-9H2,1-3H3,(H,28,33)(H,30,34).
What are the key properties of 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?
4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 589.41 g/mol, XLogP of 4.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidoanilino)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 166637587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).