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

C30H38FN5O3S — CID 170602103

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

N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane (PubChem CID 170602103) has the molecular formula C30H38FN5O3S and a molecular weight of 567.73 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;ethane.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane
• PubChem CID: 170602103
• Molecular Formula: C30H38FN5O3S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.27
• IUPAC Name: N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane
• SMILES: CC.CNSNc1cccc(Oc2c(C(=O)NC3CC3)c(Nc3ccc(C)cc3F)n(C)c(=O)c2C)c1C1CC1
• InChI: InChI=1S/C28H32FN5O3S.C2H6/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;1-2/h5-8,13-14,17-18,30,32-33H,9-12H2,1-4H3,(H,31,35);1-2H3
• InChIKey: XPHLPUZGOAVOIT-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 96.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.67
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;ethane?

The IUPAC name of N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane (CID 170602103) is N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane.

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;ethane?

The canonical SMILES for N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane is CC.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;ethane?

The InChIKey is XPHLPUZGOAVOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3S.C2H6/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;1-2/h5-8,13-14,17-18,30,32-33H,9-12H2,1-4H3,(H,31,35);1-2H3.

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;ethane?

N-cyclopropyl-4-[2-cyclopropyl-3-(methylaminosulfanylamino)phenoxy]-2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide;ethane has a molecular weight of 567.73 g/mol, XLogP of 6.67, 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;ethane is sourced from PubChem (CID 170602103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).