N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide

C33H33FN4O4 — CID 155288189

IUPACN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]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)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C33H33FN4O4/c1-19-23(21-14-28(34)27(30(15-21)42-4)18-35-22-16-31(39)36-17-22)8-5-9-24(19)25-10-6-12-29(20(25)2)37-32(40)26-11-7-13-38(3)33(26)41/h5-15,22,35H,16-18H2,1-4H3,(H,36,39)(H,37,40)/t22-/m0/s1
InChIKeyOMXSIEAFXYUJTP-QFIPXVFZSA-N
MW568.65 g/mol
LogP4.71
Rot. Bonds8

About N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide

N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 155288189) has the molecular formula C33H33FN4O4 and a molecular weight of 568.65 g/mol. Its IUPAC name is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID155288189
Molecular FormulaC33H33FN4O4
Molecular Weight568.65 g/mol
Exact Mass568.25
IUPAC NameN-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]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)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C33H33FN4O4/c1-19-23(21-14-28(34)27(30(15-21)42-4)18-35-22-16-31(39)36-17-22)8-5-9-24(19)25-10-6-12-29(20(25)2)37-32(40)26-11-7-13-38(3)33(26)41/h5-15,22,35H,16-18H2,1-4H3,(H,36,39)(H,37,40)/t22-/m0/s1
InChIKeyOMXSIEAFXYUJTP-QFIPXVFZSA-N
XLogP4.71
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 54.71
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-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 155288189) is N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]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-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]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)c1CN[C@@H]1CNC(=O)C1.
What is the InChIKey of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is OMXSIEAFXYUJTP-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H33FN4O4/c1-19-23(21-14-28(34)27(30(15-21)42-4)18-35-22-16-31(39)36-17-22)8-5-9-24(19)25-10-6-12-29(20(25)2)37-32(40)26-11-7-13-38(3)33(26)41/h5-15,22,35H,16-18H2,1-4H3,(H,36,39)(H,37,40)/t22-/m0/s1.
What are the key properties of N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide?
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 568.65 g/mol, XLogP of 4.71, 8 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-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 155288189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).