N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide

C26H19F3N4O2 — CID 15980855

IUPACN-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide
SMILESCNC(=O)c1cnc2ccccc2c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C26H19F3N4O2/c1-30-24(34)20-15-31-21-10-6-5-9-19(21)23(20)25(35,26(27,28)29)17-11-12-22-16(13-17)14-32-33(22)18-7-3-2-4-8-18/h2-15,35H,1H3,(H,30,34)
InChIKeyKWTGVQWHJYBMJS-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.73
Rot. Bonds4

About N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide

N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide (PubChem CID 15980855) has the molecular formula C26H19F3N4O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide
PubChem CID15980855
Molecular FormulaC26H19F3N4O2
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC NameN-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide
SMILESCNC(=O)c1cnc2ccccc2c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C26H19F3N4O2/c1-30-24(34)20-15-31-21-10-6-5-9-19(21)23(20)25(35,26(27,28)29)17-11-12-22-16(13-17)14-32-33(22)18-7-3-2-4-8-18/h2-15,35H,1H3,(H,30,34)
InChIKeyKWTGVQWHJYBMJS-UHFFFAOYSA-N
XLogP4.73
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoic acid
CID 168283145
2-[3-[(4-Methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid
CID 118561137
2-cyano-4-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)benzoic acid
CID 134609921
N-[2-(3-hydroxy-3-methylbutyl)-7-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 148179301
4-[9-(1-Methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(prop-2-enoylamino)benzoic acid
CID 137637975
US12492186, Example 62
CID 155781991
1-(4-Carbamoyl-2-methylphenyl)-2-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]indole-6-carboxylic acid
CID 177935074
N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117074050
N-[(2S)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117074052
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074245
2-{2-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]ethenyl}quinoline-6-carboxylic acid
CID 146091068
4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
CID 10134788

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide?
The IUPAC name of N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide (CID 15980855) is N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide.
What is the SMILES notation for N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide?
The canonical SMILES for N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide is CNC(=O)c1cnc2ccccc2c1C(O)(c1ccc2c(cnn2-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide?
The InChIKey is KWTGVQWHJYBMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O2/c1-30-24(34)20-15-31-21-10-6-5-9-19(21)23(20)25(35,26(27,28)29)17-11-12-22-16(13-17)14-32-33(22)18-7-3-2-4-8-18/h2-15,35H,1H3,(H,30,34).
What are the key properties of N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide?
N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2,2,2-trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide is sourced from PubChem (CID 15980855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).