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

C25H27ClFN5O3S — CID 170602072

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

4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (PubChem CID 170602072) has the molecular formula C25H27ClFN5O3S and a molecular weight of 532.04 g/mol. Its IUPAC name is 4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 170602072
• Molecular Formula: C25H27ClFN5O3S
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.15
• IUPAC Name: 4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-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)c1Cl
• InChI: InChI=1S/C25H27ClFN5O3S/c1-13-8-11-17(16(27)12-13)30-23-20(24(33)29-15-9-10-15)22(14(2)25(34)32(23)4)35-19-7-5-6-18(21(19)26)31-36-28-3/h5-8,11-12,15,28,30-31H,9-10H2,1-4H3,(H,29,33)
• InChIKey: ITVYSSCNDYMDNP-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 96.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	5.42
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 4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (CID 170602072) is 4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide.

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

The canonical SMILES for 4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-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)c1Cl.

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

The InChIKey is ITVYSSCNDYMDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3S/c1-13-8-11-17(16(27)12-13)30-23-20(24(33)29-15-9-10-15)22(14(2)25(34)32(23)4)35-19-7-5-6-18(21(19)26)31-36-28-3/h5-8,11-12,15,28,30-31H,9-10H2,1-4H3,(H,29,33).

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

4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 5.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-3-(methylaminosulfanylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 170602072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).