6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C26H21BrF3N5O — CID 118170865

IUPAC6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCCc1nn(Cc2ccc(C#N)cc2)c(CC)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C26H21BrF3N5O/c1-3-20-24(22(4-2)35(34-20)14-16-7-5-15(13-31)6-8-16)33-25(36)19-12-23(26(28,29)30)32-21-10-9-17(27)11-18(19)21/h5-12H,3-4,14H2,1-2H3,(H,33,36)
InChIKeySIOJWEQHVSWIBI-UHFFFAOYSA-N
MW556.39 g/mol
LogP6.51
Rot. Bonds6

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

6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118170865) has the molecular formula C26H21BrF3N5O and a molecular weight of 556.39 g/mol. Its IUPAC name is 6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118170865
Molecular FormulaC26H21BrF3N5O
Molecular Weight556.39 g/mol
Exact Mass555.09
IUPAC Name6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCCc1nn(Cc2ccc(C#N)cc2)c(CC)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C26H21BrF3N5O/c1-3-20-24(22(4-2)35(34-20)14-16-7-5-15(13-31)6-8-16)33-25(36)19-12-23(26(28,29)30)32-21-10-9-17(27)11-18(19)21/h5-12H,3-4,14H2,1-2H3,(H,33,36)
InChIKeySIOJWEQHVSWIBI-UHFFFAOYSA-N
XLogP6.51
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-[1-[(4-cyanophenyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118678367
methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate
CID 118689674
6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171017
6-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170976
6-bromo-N-[1-[(4-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170912
6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171343
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-bromo-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171129
6-bromo-N-[3,5-dimethyl-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172170
methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 118171135
6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172267
6-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171898
6-bromo-N-[3,5-dimethyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 126561388

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118170865) is 6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is CCc1nn(Cc2ccc(C#N)cc2)c(CC)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is SIOJWEQHVSWIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrF3N5O/c1-3-20-24(22(4-2)35(34-20)14-16-7-5-15(13-31)6-8-16)33-25(36)19-12-23(26(28,29)30)32-21-10-9-17(27)11-18(19)21/h5-12H,3-4,14H2,1-2H3,(H,33,36).
What are the key properties of 6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 556.39 g/mol, XLogP of 6.51, 6 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]-3,5-diethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118170865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).