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

C21H18BrF3N6O — CID 118171333

IUPAC6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccn(C)n2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C21H18BrF3N6O/c1-11-19(12(2)31(28-11)10-14-6-7-30(3)29-14)27-20(32)16-9-18(21(23,24)25)26-17-5-4-13(22)8-15(16)17/h4-9H,10H2,1-3H3,(H,27,32)
InChIKeyPAWCXBSVGYRCEX-UHFFFAOYSA-N
MW507.31 g/mol
LogP4.86
Rot. Bonds4

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

6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118171333) has the molecular formula C21H18BrF3N6O and a molecular weight of 507.31 g/mol. Its IUPAC name is 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118171333
Molecular FormulaC21H18BrF3N6O
Molecular Weight507.31 g/mol
Exact Mass506.07
IUPAC Name6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccn(C)n2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C21H18BrF3N6O/c1-11-19(12(2)31(28-11)10-14-6-7-30(3)29-14)27-20(32)16-9-18(21(23,24)25)26-17-5-4-13(22)8-15(16)17/h4-9H,10H2,1-3H3,(H,27,32)
InChIKeyPAWCXBSVGYRCEX-UHFFFAOYSA-N
XLogP4.86
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.31
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118171333) is 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccn(C)n2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is PAWCXBSVGYRCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N6O/c1-11-19(12(2)31(28-11)10-14-6-7-30(3)29-14)27-20(32)16-9-18(21(23,24)25)26-17-5-4-13(22)8-15(16)17/h4-9H,10H2,1-3H3,(H,27,32).
What are the key properties of 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 507.31 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118171333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).