N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide

C33H34FN3O4 — CID 155288224

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cccn(C)c4=O)c3C)c2C)cc(F)c1CNC1CCOC1
InChIInChI=1S/C33H34FN3O4/c1-20-24(22-16-29(34)28(31(17-22)40-4)18-35-23-13-15-41-19-23)8-5-9-25(20)26-10-6-12-30(21(26)2)36-32(38)27-11-7-14-37(3)33(27)39/h5-12,14,16-17,23,35H,13,15,18-19H2,1-4H3,(H,36,38)
InChIKeyLMPJGPXWAXDAIK-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.61
Rot. Bonds8

About N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 155288224) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID155288224
Molecular FormulaC33H34FN3O4
Molecular Weight555.65 g/mol
Exact Mass555.25
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cccn(C)c4=O)c3C)c2C)cc(F)c1CNC1CCOC1
InChIInChI=1S/C33H34FN3O4/c1-20-24(22-16-29(34)28(31(17-22)40-4)18-35-23-13-15-41-19-23)8-5-9-25(20)26-10-6-12-30(21(26)2)36-32(38)27-11-7-14-37(3)33(27)39/h5-12,14,16-17,23,35H,13,15,18-19H2,1-4H3,(H,36,38)
InChIKeyLMPJGPXWAXDAIK-UHFFFAOYSA-N
XLogP5.61
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 155288224) is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cccn(C)c4=O)c3C)c2C)cc(F)c1CNC1CCOC1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is LMPJGPXWAXDAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O4/c1-20-24(22-16-29(34)28(31(17-22)40-4)18-35-23-13-15-41-19-23)8-5-9-25(20)26-10-6-12-30(21(26)2)36-32(38)27-11-7-14-37(3)33(27)39/h5-12,14,16-17,23,35H,13,15,18-19H2,1-4H3,(H,36,38).
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-fluoro-5-methoxy-4-[(oxolan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 155288224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).