N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide

C31H32FN3O4 — CID 155288362

IUPACN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cccn(C)c4=O)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C31H32FN3O4/c1-19-22(21-16-27(32)26(18-33-13-15-36)29(17-21)39-4)8-5-9-23(19)24-10-6-12-28(20(24)2)34-30(37)25-11-7-14-35(3)31(25)38/h5-12,14,16-17,33,36H,13,15,18H2,1-4H3,(H,34,37)
InChIKeyIEPHJWYOGAVFHF-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.82
Rot. Bonds9

About N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide

N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 155288362) has the molecular formula C31H32FN3O4 and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID155288362
Molecular FormulaC31H32FN3O4
Molecular Weight529.61 g/mol
Exact Mass529.24
IUPAC NameN-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cccn(C)c4=O)c3C)c2C)cc(F)c1CNCCO
InChIInChI=1S/C31H32FN3O4/c1-19-22(21-16-27(32)26(18-33-13-15-36)29(17-21)39-4)8-5-9-23(19)24-10-6-12-28(20(24)2)34-30(37)25-11-7-14-35(3)31(25)38/h5-12,14,16-17,33,36H,13,15,18H2,1-4H3,(H,34,37)
InChIKeyIEPHJWYOGAVFHF-UHFFFAOYSA-N
XLogP4.82
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 155288362) is N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cccn(C)c4=O)c3C)c2C)cc(F)c1CNCCO.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is IEPHJWYOGAVFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O4/c1-19-22(21-16-27(32)26(18-33-13-15-36)29(17-21)39-4)8-5-9-23(19)24-10-6-12-28(20(24)2)34-30(37)25-11-7-14-35(3)31(25)38/h5-12,14,16-17,33,36H,13,15,18H2,1-4H3,(H,34,37).
What are the key properties of N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 155288362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).