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

C33H36FN3O4 — CID 155288629

IUPACN-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]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)c1CNCC(C)(C)O
InChIInChI=1S/C33H36FN3O4/c1-20-23(22-16-28(34)27(30(17-22)41-6)18-35-19-33(3,4)40)10-7-11-24(20)25-12-8-14-29(21(25)2)36-31(38)26-13-9-15-37(5)32(26)39/h7-17,35,40H,18-19H2,1-6H3,(H,36,38)
InChIKeyUTXAODFWARFOCQ-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.60
Rot. Bonds9

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

N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 155288629) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID155288629
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC NameN-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]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)c1CNCC(C)(C)O
InChIInChI=1S/C33H36FN3O4/c1-20-23(22-16-28(34)27(30(17-22)41-6)18-35-19-33(3,4)40)10-7-11-24(20)25-12-8-14-29(21(25)2)36-31(38)26-13-9-15-37(5)32(26)39/h7-17,35,40H,18-19H2,1-6H3,(H,36,38)
InChIKeyUTXAODFWARFOCQ-UHFFFAOYSA-N
XLogP5.60
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 155288629) is N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]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)c1CNCC(C)(C)O.
What is the InChIKey of N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is UTXAODFWARFOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-20-23(22-16-28(34)27(30(17-22)41-6)18-35-19-33(3,4)40)10-7-11-24(20)25-12-8-14-29(21(25)2)36-31(38)26-13-9-15-37(5)32(26)39/h7-17,35,40H,18-19H2,1-6H3,(H,36,38).
What are the key properties of N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
N-[3-[3-[3-fluoro-4-[[(2-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 5.60, 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-hydroxy-2-methylpropyl)amino]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 155288629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).