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

C30H24BrF3N6O2 — CID 118172075

IUPAC6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCc3cccnc3)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C30H24BrF3N6O2/c1-17-27(38-29(42)24-13-26(30(32,33)34)37-25-10-9-22(31)12-23(24)25)18(2)40(39-17)16-19-5-7-21(8-6-19)28(41)36-15-20-4-3-11-35-14-20/h3-14H,15-16H2,1-2H3,(H,36,41)(H,38,42)
InChIKeyCDUIUEQLKVWPMA-UHFFFAOYSA-N
MW637.46 g/mol
LogP6.46
Rot. Bonds7

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

6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118172075) has the molecular formula C30H24BrF3N6O2 and a molecular weight of 637.46 g/mol. Its IUPAC name is 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118172075
Molecular FormulaC30H24BrF3N6O2
Molecular Weight637.46 g/mol
Exact Mass636.11
IUPAC Name6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCc3cccnc3)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C30H24BrF3N6O2/c1-17-27(38-29(42)24-13-26(30(32,33)34)37-25-10-9-22(31)12-23(24)25)18(2)40(39-17)16-19-5-7-21(8-6-19)28(41)36-15-20-4-3-11-35-14-20/h3-14H,15-16H2,1-2H3,(H,36,41)(H,38,42)
InChIKeyCDUIUEQLKVWPMA-UHFFFAOYSA-N
XLogP6.46
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.46
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-[[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-[[4-[3-(dimethylamino)propylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172089
6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172217
6-bromo-N-[1-[[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171810
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
methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate
CID 118171935

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118172075) is 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(C(=O)NCc3cccnc3)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is CDUIUEQLKVWPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrF3N6O2/c1-17-27(38-29(42)24-13-26(30(32,33)34)37-25-10-9-22(31)12-23(24)25)18(2)40(39-17)16-19-5-7-21(8-6-19)28(41)36-15-20-4-3-11-35-14-20/h3-14H,15-16H2,1-2H3,(H,36,41)(H,38,42).
What are the key properties of 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 637.46 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118172075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).