methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C25H20BrF3N4O3 — CID 118171135

IUPACmethyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C)c(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c2C)cc1
InChIInChI=1S/C25H20BrF3N4O3/c1-13-22(14(2)33(32-13)12-15-4-6-16(7-5-15)24(35)36-3)31-23(34)19-11-21(25(27,28)29)30-20-9-8-17(26)10-18(19)20/h4-11H,12H2,1-3H3,(H,31,34)
InChIKeyWOTAJNPGOIOVKB-UHFFFAOYSA-N
MW561.36 g/mol
LogP5.92
Rot. Bonds5

About methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 118171135) has the molecular formula C25H20BrF3N4O3 and a molecular weight of 561.36 g/mol. Its IUPAC name is methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
PubChem CID118171135
Molecular FormulaC25H20BrF3N4O3
Molecular Weight561.36 g/mol
Exact Mass560.07
IUPAC Namemethyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C)c(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c2C)cc1
InChIInChI=1S/C25H20BrF3N4O3/c1-13-22(14(2)33(32-13)12-15-4-6-16(7-5-15)24(35)36-3)31-23(34)19-11-21(25(27,28)29)30-20-9-8-17(26)10-18(19)20/h4-11H,12H2,1-3H3,(H,31,34)
InChIKeyWOTAJNPGOIOVKB-UHFFFAOYSA-N
XLogP5.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.36
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

6-bromo-N-[3,5-dimethyl-1-[[4-(methylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172170
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
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-bromo-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171129
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-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171810
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
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-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171898
6-bromo-N-[3,5-dimethyl-1-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172075
6-bromo-N-[1-[[4-(3-imidazol-1-ylpropylcarbamoyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118172217

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 118171135) is methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(C)c(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c2C)cc1.
What is the InChIKey of methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
The InChIKey is WOTAJNPGOIOVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N4O3/c1-13-22(14(2)33(32-13)12-15-4-6-16(7-5-15)24(35)36-3)31-23(34)19-11-21(25(27,28)29)30-20-9-8-17(26)10-18(19)20/h4-11H,12H2,1-3H3,(H,31,34).
What are the key properties of methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?
methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 561.36 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 118171135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).