4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide

C28H30FN5O5 — CID 155743747

About 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide

4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide (PubChem CID 155743747) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
• PubChem CID: 155743747
• Molecular Formula: C28H30FN5O5
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.22
• IUPAC Name: 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide
• SMILES: CNC(=O)c1c(N(C=O)c2cccc(OCC(=O)NC3CC3)c2)c(C)c(=O)n(C)c1Nc1ccc(C)cc1F
• InChI: InChI=1S/C28H30FN5O5/c1-16-8-11-22(21(29)12-16)32-26-24(27(37)30-3)25(17(2)28(38)33(26)4)34(15-35)19-6-5-7-20(13-19)39-14-23(36)31-18-9-10-18/h5-8,11-13,15,18,32H,9-10,14H2,1-4H3,(H,30,37)(H,31,36)
• InChIKey: QBBHFGBRAKIISD-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide (CID 155743747) is 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide is CNC(=O)c1c(N(C=O)c2cccc(OCC(=O)NC3CC3)c2)c(C)c(=O)n(C)c1Nc1ccc(C)cc1F.

What is the InChIKey of 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

The InChIKey is QBBHFGBRAKIISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-16-8-11-22(21(29)12-16)32-26-24(27(37)30-3)25(17(2)28(38)33(26)4)34(15-35)19-6-5-7-20(13-19)39-14-23(36)31-18-9-10-18/h5-8,11-13,15,18,32H,9-10,14H2,1-4H3,(H,30,37)(H,31,36).

What are the key properties of 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide?

4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide has a molecular weight of 535.58 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(cyclopropylamino)-2-oxoethoxy]-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 155743747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).