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

C23H25BrF3N5O — CID 118172392

IUPAC6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(CCN2CCCCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C23H25BrF3N5O/c1-14-21(15(2)32(30-14)11-10-31-8-4-3-5-9-31)29-22(33)18-13-20(23(25,26)27)28-19-7-6-16(24)12-17(18)19/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,29,33)
InChIKeyJOMNUGMTVVAFPN-UHFFFAOYSA-N
MW524.39 g/mol
LogP5.57
Rot. Bonds5

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

6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118172392) has the molecular formula C23H25BrF3N5O and a molecular weight of 524.39 g/mol. Its IUPAC name is 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118172392
Molecular FormulaC23H25BrF3N5O
Molecular Weight524.39 g/mol
Exact Mass523.12
IUPAC Name6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(CCN2CCCCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C23H25BrF3N5O/c1-14-21(15(2)32(30-14)11-10-31-8-4-3-5-9-31)29-22(33)18-13-20(23(25,26)27)28-19-7-6-16(24)12-17(18)19/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,29,33)
InChIKeyJOMNUGMTVVAFPN-UHFFFAOYSA-N
XLogP5.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.39
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-[3,5-dimethyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 126561388
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-bromo-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171129
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-[2-(3-fluorophenyl)ethyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172016
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-(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-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171017
6-bromo-N-[1-[(4-cyano-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171343
6-bromo-N-[1-[[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171810

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118172392) is 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(CCN2CCCCC2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is JOMNUGMTVVAFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF3N5O/c1-14-21(15(2)32(30-14)11-10-31-8-4-3-5-9-31)29-22(33)18-13-20(23(25,26)27)28-19-7-6-16(24)12-17(18)19/h6-7,12-13H,3-5,8-11H2,1-2H3,(H,29,33).
What are the key properties of 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 524.39 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118172392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).