N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C32H31FN4O5 — CID 146604259

IUPACN-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H31FN4O5/c1-20-29(31(39)37(36(20)5)21-9-7-6-8-10-21)30(38)35(4)22-11-14-28(25(33)17-22)42-27-15-16-34-26-18-23(12-13-24(26)27)41-19-32(2,3)40/h6-18,40H,19H2,1-5H3
InChIKeyXBNVXIBINMLAJX-UHFFFAOYSA-N
MW570.62 g/mol
LogP5.39
Rot. Bonds8

About N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 146604259) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID146604259
Molecular FormulaC32H31FN4O5
Molecular Weight570.62 g/mol
Exact Mass570.23
IUPAC NameN-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)c2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H31FN4O5/c1-20-29(31(39)37(36(20)5)21-9-7-6-8-10-21)30(38)35(4)22-11-14-28(25(33)17-22)42-27-15-16-34-26-18-23(12-13-24(26)27)41-19-32(2,3)40/h6-18,40H,19H2,1-5H3
InChIKeyXBNVXIBINMLAJX-UHFFFAOYSA-N
XLogP5.39
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2,5-difluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 72550966
N-[3-fluoro-4-[7-(oxocan-2-ylmethoxy)quinolin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 163637848
4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
CID 58268808
1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268648
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-fluorobenzamide
CID 59598450
N-[4-(6-bromo-7-methoxyquinolin-4-yl)oxy-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 70681644
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
CID 59491042
(2S,3S)-2-amino-4-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]-2,3-dimethylbutanoic acid;sulfuric acid
CID 68740265
N-[4-[[3-chloro-2-(diacetylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 90032668
5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 134401434
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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 146604259) is N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)N(C)c2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is XBNVXIBINMLAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-20-29(31(39)37(36(20)5)21-9-7-6-8-10-21)30(38)35(4)22-11-14-28(25(33)17-22)42-27-15-16-34-26-18-23(12-13-24(26)27)41-19-32(2,3)40/h6-18,40H,19H2,1-5H3.
What are the key properties of N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyphenyl]-N,1,5-trimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 146604259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).