2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide

C28H23FN4O2 — CID 50779202

IUPAC2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnn(-c3ccc(F)cc3)c2C)nc2ccccc12
InChIInChI=1S/C28H23FN4O2/c1-18-24(17-31-33(18)21-13-11-20(29)12-14-21)26-15-23(22-8-4-5-9-25(22)32-26)28(34)30-16-19-7-3-6-10-27(19)35-2/h3-15,17H,16H2,1-2H3,(H,30,34)
InChIKeyVPBRBODIAGPKMT-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.47
Rot. Bonds6

About 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide

2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide (PubChem CID 50779202) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
PubChem CID50779202
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnn(-c3ccc(F)cc3)c2C)nc2ccccc12
InChIInChI=1S/C28H23FN4O2/c1-18-24(17-31-33(18)21-13-11-20(29)12-14-21)26-15-23(22-8-4-5-9-25(22)32-26)28(34)30-16-19-7-3-6-10-27(19)35-2/h3-15,17H,16H2,1-2H3,(H,30,34)
InChIKeyVPBRBODIAGPKMT-UHFFFAOYSA-N
XLogP5.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 46323365
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide
CID 50779234
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methylquinoline-4-carboxamide
CID 46323558
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(3-phenylpropyl)quinoline-4-carboxamide
CID 46323420
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(2-phenylpropyl)quinoline-4-carboxamide
CID 46323443
N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323406
N-(3-fluorophenyl)-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323415
N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323419
2-(2-chlorophenyl)-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 994293
N-(2-methoxyphenyl)-2-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 46323531
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 46323440
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-[(3-methylphenyl)methyl]quinoline-4-carboxamide
CID 46323357

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide (CID 50779202) is 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide is COc1ccccc1CNC(=O)c1cc(-c2cnn(-c3ccc(F)cc3)c2C)nc2ccccc12.
What is the InChIKey of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide?
The InChIKey is VPBRBODIAGPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-18-24(17-31-33(18)21-13-11-20(29)12-14-21)26-15-23(22-8-4-5-9-25(22)32-26)28(34)30-16-19-7-3-6-10-27(19)35-2/h3-15,17H,16H2,1-2H3,(H,30,34).
What are the key properties of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide?
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 50779202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).