methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate

C21H24F2N4O3 — CID 146372086

IUPACmethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CO)n1)c1ccn2c(C(F)F)nnc2c1C
InChIInChI=1S/C21H24F2N4O3/c1-11-6-7-14(24-15(11)10-28)16(21(3,4)20(29)30-5)13-8-9-27-18(12(13)2)25-26-19(27)17(22)23/h6-9,16-17,28H,10H2,1-5H3
InChIKeyJHYPGGNXYZEGPE-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.50
Rot. Bonds6

About methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate

methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate (PubChem CID 146372086) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
PubChem CID146372086
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Namemethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(C)c(CO)n1)c1ccn2c(C(F)F)nnc2c1C
InChIInChI=1S/C21H24F2N4O3/c1-11-6-7-14(24-15(11)10-28)16(21(3,4)20(29)30-5)13-8-9-27-18(12(13)2)25-26-19(27)17(22)23/h6-9,16-17,28H,10H2,1-5H3
InChIKeyJHYPGGNXYZEGPE-UHFFFAOYSA-N
XLogP3.50
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

6-[4-(Hydroxymethyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600114
6-(2,4-Difluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600250
1-(Pyridin-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600251
3-Cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742549
6-(4-Fluorophenyl)-3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 9534565
4-(4-Methylpyridin-2-yl)-1-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 59149809
3,3,3-Trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid
CID 66963581
4,4,4-Trifluoro-3-phenyl-3-pyrazolo[1,5-a]pyrimidin-7-ylbutanoic acid
CID 66963582
3-Phenyl-3-pyrazolo[1,5-a]pyrimidin-7-yl-3-(trifluoromethoxy)propanoic acid
CID 66964114
methyl (2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropanoate
CID 66964496
(2R)-3-(3-fluorophenyl)-2-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-2-methylbutanoic acid
CID 66964497
3-Pyridin-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 67132917

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate (CID 146372086) is methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(C)c(CO)n1)c1ccn2c(C(F)F)nnc2c1C.
What is the InChIKey of methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?
The InChIKey is JHYPGGNXYZEGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-11-6-7-14(24-15(11)10-28)16(21(3,4)20(29)30-5)13-8-9-27-18(12(13)2)25-26-19(27)17(22)23/h6-9,16-17,28H,10H2,1-5H3.
What are the key properties of methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate?
methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate has a molecular weight of 418.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 146372086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).