6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C23H18BrF3N4O2 — CID 118678570

IUPAC6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCOc1ccc(Cn2cc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c(C)n2)cc1
InChIInChI=1S/C23H18BrF3N4O2/c1-13-20(12-31(30-13)11-14-3-6-16(33-2)7-4-14)29-22(32)18-10-21(23(25,26)27)28-19-8-5-15(24)9-17(18)19/h3-10,12H,11H2,1-2H3,(H,29,32)
InChIKeyZYMWOUGCFUIVHV-UHFFFAOYSA-N
MW519.32 g/mol
LogP5.83
Rot. Bonds5

About 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118678570) has the molecular formula C23H18BrF3N4O2 and a molecular weight of 519.32 g/mol. Its IUPAC name is 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118678570
Molecular FormulaC23H18BrF3N4O2
Molecular Weight519.32 g/mol
Exact Mass518.06
IUPAC Name6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCOc1ccc(Cn2cc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c(C)n2)cc1
InChIInChI=1S/C23H18BrF3N4O2/c1-13-20(12-31(30-13)11-14-3-6-16(33-2)7-4-14)29-22(32)18-10-21(23(25,26)27)28-19-8-5-15(24)9-17(18)19/h3-10,12H,11H2,1-2H3,(H,29,32)
InChIKeyZYMWOUGCFUIVHV-UHFFFAOYSA-N
XLogP5.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118678570) is 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is COc1ccc(Cn2cc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c(C)n2)cc1.
What is the InChIKey of 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is ZYMWOUGCFUIVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF3N4O2/c1-13-20(12-31(30-13)11-14-3-6-16(33-2)7-4-14)29-22(32)18-10-21(23(25,26)27)28-19-8-5-15(24)9-17(18)19/h3-10,12H,11H2,1-2H3,(H,29,32).
What are the key properties of 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 519.32 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118678570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).