6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C24H17BrF6N4O — CID 118172221

IUPAC6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(F)F)nn1C(C)c1ccccc1
InChIInChI=1S/C24H17BrF6N4O/c1-12(14-6-4-3-5-7-14)35-13(2)20(21(34-35)24(29,30)31)33-22(36)17-11-19(23(26,27)28)32-18-9-8-15(25)10-16(17)18/h3-12H,1-2H3,(H,33,36)
InChIKeyLZCLIMRJNCRQJF-UHFFFAOYSA-N
MW571.32 g/mol
LogP7.40
Rot. Bonds4

About 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118172221) has the molecular formula C24H17BrF6N4O and a molecular weight of 571.32 g/mol. Its IUPAC name is 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118172221
Molecular FormulaC24H17BrF6N4O
Molecular Weight571.32 g/mol
Exact Mass570.05
IUPAC Name6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(F)F)nn1C(C)c1ccccc1
InChIInChI=1S/C24H17BrF6N4O/c1-12(14-6-4-3-5-7-14)35-13(2)20(21(34-35)24(29,30)31)33-22(36)17-11-19(23(26,27)28)32-18-9-8-15(25)10-16(17)18/h3-12H,1-2H3,(H,33,36)
InChIKeyLZCLIMRJNCRQJF-UHFFFAOYSA-N
XLogP7.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.32
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118172221) is 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)c(C(F)(F)F)nn1C(C)c1ccccc1.
What is the InChIKey of 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is LZCLIMRJNCRQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF6N4O/c1-12(14-6-4-3-5-7-14)35-13(2)20(21(34-35)24(29,30)31)33-22(36)17-11-19(23(26,27)28)32-18-9-8-15(25)10-16(17)18/h3-12H,1-2H3,(H,33,36).
What are the key properties of 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 571.32 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-methyl-1-(1-phenylethyl)-3-(trifluoromethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118172221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).