6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C24H19BrF4N4O — CID 118172016

IUPAC6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(CCc2cccc(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C24H19BrF4N4O/c1-13-22(14(2)33(32-13)9-8-15-4-3-5-17(26)10-15)31-23(34)19-12-21(24(27,28)29)30-20-7-6-16(25)11-18(19)20/h3-7,10-12H,8-9H2,1-2H3,(H,31,34)
InChIKeyOOGSKGOHNCTHHQ-UHFFFAOYSA-N
MW535.34 g/mol
LogP6.46
Rot. Bonds5

About 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118172016) has the molecular formula C24H19BrF4N4O and a molecular weight of 535.34 g/mol. Its IUPAC name is 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118172016
Molecular FormulaC24H19BrF4N4O
Molecular Weight535.34 g/mol
Exact Mass534.07
IUPAC Name6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(CCc2cccc(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C24H19BrF4N4O/c1-13-22(14(2)33(32-13)9-8-15-4-3-5-17(26)10-15)31-23(34)19-12-21(24(27,28)29)30-20-7-6-16(25)11-18(19)20/h3-7,10-12H,8-9H2,1-2H3,(H,31,34)
InChIKeyOOGSKGOHNCTHHQ-UHFFFAOYSA-N
XLogP6.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.34
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118172016) is 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(CCc2cccc(F)c2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is OOGSKGOHNCTHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF4N4O/c1-13-22(14(2)33(32-13)9-8-15-4-3-5-17(26)10-15)31-23(34)19-12-21(24(27,28)29)30-20-7-6-16(25)11-18(19)20/h3-7,10-12H,8-9H2,1-2H3,(H,31,34).
What are the key properties of 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 535.34 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118172016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).