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

C27H21FN4O2 — CID 50779234

IUPAC2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(-c3cnn(-c4ccc(F)cc4)c3C)nc3ccccc23)cc1
InChIInChI=1S/C27H21FN4O2/c1-17-24(16-29-32(17)20-11-7-18(28)8-12-20)26-15-23(22-5-3-4-6-25(22)31-26)27(33)30-19-9-13-21(34-2)14-10-19/h3-16H,1-2H3,(H,30,33)
InChIKeyICTLVIURSPWJOY-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.80
Rot. Bonds5

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

2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 50779234) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID50779234
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(-c3cnn(-c4ccc(F)cc4)c3C)nc3ccccc23)cc1
InChIInChI=1S/C27H21FN4O2/c1-17-24(16-29-32(17)20-11-7-18(28)8-12-20)26-15-23(22-5-3-4-6-25(22)31-26)27(33)30-19-9-13-21(34-2)14-10-19/h3-16H,1-2H3,(H,30,33)
InChIKeyICTLVIURSPWJOY-UHFFFAOYSA-N
XLogP5.80
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323419
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 46323440
N-(3-fluorophenyl)-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323415
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 50779202
N-[(4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-6-methylquinoline-4-carboxamide
CID 46323558
N-(3,4-difluorophenyl)-2-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 46323522
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-methoxyphenyl)-2-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 46323531
2-[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]-N-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 46323368
N-[2-(4-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxamide
CID 46323406
N-(3-chloro-4-methylphenyl)-2-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]quinoline-4-carboxamide
CID 46323500

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide (CID 50779234) is 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(NC(=O)c2cc(-c3cnn(-c4ccc(F)cc4)c3C)nc3ccccc23)cc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is ICTLVIURSPWJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-17-24(16-29-32(17)20-11-7-18(28)8-12-20)26-15-23(22-5-3-4-6-25(22)31-26)27(33)30-19-9-13-21(34-2)14-10-19/h3-16H,1-2H3,(H,30,33).
What are the key properties of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide?
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 5.80, 5 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-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 50779234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).