4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C35H30F2N4O4S — CID 144803892

About 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 144803892) has the molecular formula C35H30F2N4O4S and a molecular weight of 640.71 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• PubChem CID: 144803892
• Molecular Formula: C35H30F2N4O4S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.20
• IUPAC Name: 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• SMILES: [H]/N=C\C=C(\Oc1ccc(NC(=O)c2c(OCC)ccn(-c3ccc(F)cc3)c2=O)cc1F)c1[nH]ccc1-c1cccc(SCC)c1
• InChI: InChI=1S/C35H30F2N4O4S/c1-3-44-30-16-19-41(25-11-8-23(36)9-12-25)35(43)32(30)34(42)40-24-10-13-29(28(37)21-24)45-31(14-17-38)33-27(15-18-39-33)22-6-5-7-26(20-22)46-4-2/h5-21,38-39H,3-4H2,1-2H3,(H,40,42)/b31-14+,38-17-
• InChIKey: PJVIXHINTIAJLT-MUYQXMMTSA-N
• XLogP: 7.94
• TPSA: 109.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The IUPAC name of 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 144803892) is 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The canonical SMILES for 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is [H]/N=C\C=C(\Oc1ccc(NC(=O)c2c(OCC)ccn(-c3ccc(F)cc3)c2=O)cc1F)c1[nH]ccc1-c1cccc(SCC)c1.

What is the InChIKey of 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

The InChIKey is PJVIXHINTIAJLT-MUYQXMMTSA-N. The full InChI is InChI=1S/C35H30F2N4O4S/c1-3-44-30-16-19-41(25-11-8-23(36)9-12-25)35(43)32(30)34(42)40-24-10-13-29(28(37)21-24)45-31(14-17-38)33-27(15-18-39-33)22-6-5-7-26(20-22)46-4-2/h5-21,38-39H,3-4H2,1-2H3,(H,40,42)/b31-14+,38-17-.

What are the key properties of 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?

4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 640.71 g/mol, XLogP of 7.94, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[4-[(E)-1-[3-(3-ethylsulfanylphenyl)-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 144803892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).