N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide

C26H29FIN5O6S — CID 170385445

About N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide

N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (PubChem CID 170385445) has the molecular formula C26H29FIN5O6S and a molecular weight of 685.52 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 170385445
• Molecular Formula: C26H29FIN5O6S
• Molecular Weight: 685.52 g/mol
• Exact Mass: 685.09
• IUPAC Name: N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
• SMILES: CCNS(=O)(=O)Nc1cccc(Oc2c(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1OC
• InChI: InChI=1S/C26H29FIN5O6S/c1-5-29-40(36,37)32-19-7-6-8-20(23(19)38-4)39-22-14(2)26(35)33(3)24(21(22)25(34)30-16-10-11-16)31-18-12-9-15(28)13-17(18)27/h6-9,12-13,16,29,31-32H,5,10-11H2,1-4H3,(H,30,34)
• InChIKey: POFJXRVSWTWTJB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 139.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.52
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

The IUPAC name of N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (CID 170385445) is N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is CCNS(=O)(=O)Nc1cccc(Oc2c(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1OC.

What is the InChIKey of N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

The InChIKey is POFJXRVSWTWTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FIN5O6S/c1-5-29-40(36,37)32-19-7-6-8-20(23(19)38-4)39-22-14(2)26(35)33(3)24(21(22)25(34)30-16-10-11-16)31-18-12-9-15(28)13-17(18)27/h6-9,12-13,16,29,31-32H,5,10-11H2,1-4H3,(H,30,34).

What are the key properties of N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 685.52 g/mol, XLogP of 4.14, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[3-(ethylsulfamoylamino)-2-methoxyphenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 170385445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).