N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C28H20F4N4O4 — CID 46889250

IUPACN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC
InChIInChI=1S/C28H20F4N4O4/c1-38-24-13-18-21(14-25(24)39-2)33-11-10-22(18)40-23-9-8-16(12-20(23)29)35-27(37)19-15-34-36(26(19)28(30,31)32)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,35,37)
InChIKeyXVUGJMRSDJSHFU-UHFFFAOYSA-N
MW552.48 g/mol
LogP6.64
Rot. Bonds7

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46889250) has the molecular formula C28H20F4N4O4 and a molecular weight of 552.48 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46889250
Molecular FormulaC28H20F4N4O4
Molecular Weight552.48 g/mol
Exact Mass552.14
IUPAC NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC
InChIInChI=1S/C28H20F4N4O4/c1-38-24-13-18-21(14-25(24)39-2)33-11-10-22(18)40-23-9-8-16(12-20(23)29)35-27(37)19-15-34-36(26(19)28(30,31)32)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,35,37)
InChIKeyXVUGJMRSDJSHFU-UHFFFAOYSA-N
XLogP6.64
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
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N-{4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-3-Fluorophenyl}-1,5-Dimethyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide
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2-Benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3,4-dihydropyrimidin-4-one
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N-[3-Fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
CID 16757524
N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-5-methyl-3-oxo-1-(2-oxopropyl)-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46889250) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XVUGJMRSDJSHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4O4/c1-38-24-13-18-21(14-25(24)39-2)33-11-10-22(18)40-23-9-8-16(12-20(23)29)35-27(37)19-15-34-36(26(19)28(30,31)32)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,35,37).
What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 552.48 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46889250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).