4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one

C33H33FN4O5 — CID 58268803

IUPAC4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCCN(C)Cc1c(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H33FN4O5/c1-6-36(2)20-26-32(33(40)38(37(26)3)22-10-8-7-9-11-22)27(39)17-21-12-13-29(24(34)16-21)43-28-14-15-35-25-19-31(42-5)30(41-4)18-23(25)28/h7-16,18-19H,6,17,20H2,1-5H3
InChIKeyHMHLTJGOYBIMRQ-UHFFFAOYSA-N
MW584.65 g/mol
LogP5.55
Rot. Bonds11

About 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one

4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one (PubChem CID 58268803) has the molecular formula C33H33FN4O5 and a molecular weight of 584.65 g/mol. Its IUPAC name is 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one
PubChem CID58268803
Molecular FormulaC33H33FN4O5
Molecular Weight584.65 g/mol
Exact Mass584.24
IUPAC Name4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one
SMILESCCN(C)Cc1c(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H33FN4O5/c1-6-36(2)20-26-32(33(40)38(37(26)3)22-10-8-7-9-11-22)27(39)17-21-12-13-29(24(34)16-21)43-28-14-15-35-25-19-31(42-5)30(41-4)18-23(25)28/h7-16,18-19H,6,17,20H2,1-5H3
InChIKeyHMHLTJGOYBIMRQ-UHFFFAOYSA-N
XLogP5.55
TPSA87.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
CID 58268808
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide
CID 59598450
1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one
CID 58268739
6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one
CID 58268690
3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 167691499
3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
CID 163413234
3-[2-(3-fluoro-4-quinolin-4-yloxyphenyl)acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one
CID 158614187
N-[4-(6-bromo-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 70681644
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
CID 58249600
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
CID 46938231
[(2R)-1-[4-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-3-methyl-5-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate;dihydrochloride
CID 46938230

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one (CID 58268803) is 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one is CCN(C)Cc1c(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one?
The InChIKey is HMHLTJGOYBIMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O5/c1-6-36(2)20-26-32(33(40)38(37(26)3)22-10-8-7-9-11-22)27(39)17-21-12-13-29(24(34)16-21)43-28-14-15-35-25-19-31(42-5)30(41-4)18-23(25)28/h7-16,18-19H,6,17,20H2,1-5H3.
What are the key properties of 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one?
4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one has a molecular weight of 584.65 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 58268803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).