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

C32H32FN3O4 — CID 155288421

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[(oxetan-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)c1CNC1COC1
InChIInChI=1S/C32H32FN3O4/c1-19-23(21-14-28(33)27(30(15-21)39-4)16-34-22-17-40-18-22)8-5-9-24(19)25-10-6-12-29(20(25)2)35-31(37)26-11-7-13-36(3)32(26)38/h5-15,22,34H,16-18H2,1-4H3,(H,35,37)
InChIKeyDRMIOSHUJMVWBG-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.22
Rot. Bonds8

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

N-[3-[3-[3-fluoro-5-methoxy-4-[(oxetan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 155288421) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxetan-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-[(oxetan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID155288421
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[(oxetan-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)c1CNC1COC1
InChIInChI=1S/C32H32FN3O4/c1-19-23(21-14-28(33)27(30(15-21)39-4)16-34-22-17-40-18-22)8-5-9-24(19)25-10-6-12-29(20(25)2)35-31(37)26-11-7-13-36(3)32(26)38/h5-15,22,34H,16-18H2,1-4H3,(H,35,37)
InChIKeyDRMIOSHUJMVWBG-UHFFFAOYSA-N
XLogP5.22
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.22
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-[(oxetan-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-[(oxetan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 155288421) is N-[3-[3-[3-fluoro-5-methoxy-4-[(oxetan-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-[(oxetan-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-[(oxetan-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)c1CNC1COC1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxetan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is DRMIOSHUJMVWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c1-19-23(21-14-28(33)27(30(15-21)39-4)16-34-22-17-40-18-22)8-5-9-24(19)25-10-6-12-29(20(25)2)35-31(37)26-11-7-13-36(3)32(26)38/h5-15,22,34H,16-18H2,1-4H3,(H,35,37).
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[(oxetan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
N-[3-[3-[3-fluoro-5-methoxy-4-[(oxetan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 5.22, 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-[(oxetan-3-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 155288421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).