N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide

C28H32FN5O3S — CID 170602104

About N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide

N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (PubChem CID 170602104) has the molecular formula C28H32FN5O3S and a molecular weight of 537.66 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 170602104
• Molecular Formula: C28H32FN5O3S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
• SMILES: CNSNc1cccc(Oc2c(C(=O)NC3CC3)c(Nc3ccc(C)cc3F)n(C)c(=O)c2C)c1C1CC1
• InChI: InChI=1S/C28H32FN5O3S/c1-15-8-13-20(19(29)14-15)32-26-24(27(35)31-18-11-12-18)25(16(2)28(36)34(26)4)37-22-7-5-6-21(33-38-30-3)23(22)17-9-10-17/h5-8,13-14,17-18,30,32-33H,9-12H2,1-4H3,(H,31,35)
• InChIKey: USMVLXJNNARGKY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 96.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (CID 170602104) is N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is CNSNc1cccc(Oc2c(C(=O)NC3CC3)c(Nc3ccc(C)cc3F)n(C)c(=O)c2C)c1C1CC1.

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

The InChIKey is USMVLXJNNARGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3S/c1-15-8-13-20(19(29)14-15)32-26-24(27(35)31-18-11-12-18)25(16(2)28(36)34(26)4)37-22-7-5-6-21(33-38-30-3)23(22)17-9-10-17/h5-8,13-14,17-18,30,32-33H,9-12H2,1-4H3,(H,31,35).

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

N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 5.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 170602104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).