1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C31H29FN4O6 — CID 72673581

IUPAC1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccc(F)cc5)c4=O)cc3)ccnc2cc1OCC(C)O
InChIInChI=1S/C31H29FN4O6/c1-18(37)17-41-28-16-25-24(15-27(28)40-4)26(13-14-33-25)42-23-11-7-21(8-12-23)34-30(38)29-19(2)35(3)36(31(29)39)22-9-5-20(32)6-10-22/h5-16,18,37H,17H2,1-4H3,(H,34,38)
InChIKeyRKRZSPQKTIVFOD-UHFFFAOYSA-N
MW572.59 g/mol
LogP4.98
Rot. Bonds9

About 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 72673581) has the molecular formula C31H29FN4O6 and a molecular weight of 572.59 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID72673581
Molecular FormulaC31H29FN4O6
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccc(F)cc5)c4=O)cc3)ccnc2cc1OCC(C)O
InChIInChI=1S/C31H29FN4O6/c1-18(37)17-41-28-16-25-24(15-27(28)40-4)26(13-14-33-25)42-23-11-7-21(8-12-23)34-30(38)29-19(2)35(3)36(31(29)39)22-9-5-20(32)6-10-22/h5-16,18,37H,17H2,1-4H3,(H,34,38)
InChIKeyRKRZSPQKTIVFOD-UHFFFAOYSA-N
XLogP4.98
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(5-deuterio-7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 72551191
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-4-propan-2-yloxypyrazole-3-carboxamide
CID 56847543
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)-2,4-dioxopyrimidine-5-carboxamide
CID 90452624
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-fluorophenyl)-1-methyl-4-oxo-2H-pyrimidine-5-carboxamide
CID 123726903
N-[4-(6-bromo-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 70681644
[1-[3-[4-[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxy-2-hydroxypropyl]pyrrolidin-3-yl] 2-aminoacetate
CID 46938335
2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265246
N-(2,4-difluorophenyl)-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-methoxypropanediamide
CID 22935461
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
N-[2,5-difluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 72550966
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 72673581) is 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccc(F)cc5)c4=O)cc3)ccnc2cc1OCC(C)O.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is RKRZSPQKTIVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O6/c1-18(37)17-41-28-16-25-24(15-27(28)40-4)26(13-14-33-25)42-23-11-7-21(8-12-23)34-30(38)29-19(2)35(3)36(31(29)39)22-9-5-20(32)6-10-22/h5-16,18,37H,17H2,1-4H3,(H,34,38).
What are the key properties of 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-[7-(2-hydroxypropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 72673581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).