6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C23H15BrF3N5O — CID 118678367

IUPAC6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)cnn1Cc1ccc(C#N)cc1
InChIInChI=1S/C23H15BrF3N5O/c1-13-20(11-29-32(13)12-15-4-2-14(10-28)3-5-15)31-22(33)18-9-21(23(25,26)27)30-19-7-6-16(24)8-17(18)19/h2-9,11H,12H2,1H3,(H,31,33)
InChIKeyKVWHVUSYYJTQJT-UHFFFAOYSA-N
MW514.31 g/mol
LogP5.69
Rot. Bonds4

About 6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118678367) has the molecular formula C23H15BrF3N5O and a molecular weight of 514.31 g/mol. Its IUPAC name is 6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118678367
Molecular FormulaC23H15BrF3N5O
Molecular Weight514.31 g/mol
Exact Mass513.04
IUPAC Name6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)cnn1Cc1ccc(C#N)cc1
InChIInChI=1S/C23H15BrF3N5O/c1-13-20(11-29-32(13)12-15-4-2-14(10-28)3-5-15)31-22(33)18-9-21(23(25,26)27)30-19-7-6-16(24)8-17(18)19/h2-9,11H,12H2,1H3,(H,31,33)
InChIKeyKVWHVUSYYJTQJT-UHFFFAOYSA-N
XLogP5.69
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.31
LogP ≤ 55.69
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-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118678367) is 6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)cnn1Cc1ccc(C#N)cc1.
What is the InChIKey of 6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is KVWHVUSYYJTQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF3N5O/c1-13-20(11-29-32(13)12-15-4-2-14(10-28)3-5-15)31-22(33)18-9-21(23(25,26)27)30-19-7-6-16(24)8-17(18)19/h2-9,11H,12H2,1H3,(H,31,33).
What are the key properties of 6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 514.31 g/mol, XLogP of 5.69, 4 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-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118678367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).