4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane

C33H46FN5O5S — CID 144999177

About 4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane

4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane (PubChem CID 144999177) has the molecular formula C33H46FN5O5S and a molecular weight of 643.83 g/mol. Its IUPAC name is 4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane
• PubChem CID: 144999177
• Molecular Formula: C33H46FN5O5S
• Molecular Weight: 643.83 g/mol
• Exact Mass: 643.32
• IUPAC Name: 4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane
• SMILES: CC.CC.CC.CNC(=O)c1c(N(C=O)c2cccc(S(=O)C3(C(N)=O)CC3)c2)c(C)c(=O)n(C)c1Nc1ccc(C)cc1F
• InChI: InChI=1S/C27H28FN5O5S.3C2H6/c1-15-8-9-20(19(28)12-15)31-23-21(24(35)30-3)22(16(2)25(36)32(23)4)33(14-34)17-6-5-7-18(13-17)39(38)27(10-11-27)26(29)37;3*1-2/h5-9,12-14,31H,10-11H2,1-4H3,(H2,29,37)(H,30,35);3*1-2H3
• InChIKey: QJGWKAJGXNUCHO-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 143.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.83
LogP ≤ 5	5.74
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-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane?

The IUPAC name of 4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane (CID 144999177) is 4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane.

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

The canonical SMILES for 4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane is CC.CC.CC.CNC(=O)c1c(N(C=O)c2cccc(S(=O)C3(C(N)=O)CC3)c2)c(C)c(=O)n(C)c1Nc1ccc(C)cc1F.

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

The InChIKey is QJGWKAJGXNUCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5S.3C2H6/c1-15-8-9-20(19(28)12-15)31-23-21(24(35)30-3)22(16(2)25(36)32(23)4)33(14-34)17-6-5-7-18(13-17)39(38)27(10-11-27)26(29)37;3*1-2/h5-9,12-14,31H,10-11H2,1-4H3,(H2,29,37)(H,30,35);3*1-2H3.

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

4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane has a molecular weight of 643.83 g/mol, XLogP of 5.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-carbamoylcyclopropyl)sulfinyl-N-formylanilino]-2-(2-fluoro-4-methylanilino)-N,1,5-trimethyl-6-oxopyridine-3-carboxamide;ethane is sourced from PubChem (CID 144999177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).