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

IUPAC4-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
InChIInChI=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-
InChIKeyPJVIXHINTIAJLT-MUYQXMMTSA-N
MW640.71 g/mol
LogP7.94
Rot. Bonds12

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 Name4-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 CID144803892
Molecular FormulaC35H30F2N4O4S
Molecular Weight640.71 g/mol
Exact Mass640.20
IUPAC Name4-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
InChIInChI=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-
InChIKeyPJVIXHINTIAJLT-MUYQXMMTSA-N
XLogP7.94
TPSA109.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).