3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C20H21F3N4O3 — CID 146372704

IUPAC3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1cnc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CO
InChIInChI=1S/C20H21F3N4O3/c1-10-8-24-14(7-12(10)9-28)15(19(3,4)18(29)30)13-5-6-27-16(11(13)2)25-26-17(27)20(21,22)23/h5-8,15,28H,9H2,1-4H3,(H,29,30)
InChIKeyIWHARNOECMMKDT-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.49
Rot. Bonds5

About 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146372704) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146372704
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1cnc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CO
InChIInChI=1S/C20H21F3N4O3/c1-10-8-24-14(7-12(10)9-28)15(19(3,4)18(29)30)13-5-6-27-16(11(13)2)25-26-17(27)20(21,22)23/h5-8,15,28H,9H2,1-4H3,(H,29,30)
InChIKeyIWHARNOECMMKDT-UHFFFAOYSA-N
XLogP3.49
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Related Compounds

6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
6-[4-(Hydroxymethyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600114
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249
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
6-[4-(Dimethylamino)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600254
6-(3-Methylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71602215
6-(4-Methylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71602216
6-phenyl-1-(pyridin-3-ylmethyl)-1H-pyrazolo(3,4-b)pyridine-4-carboxylic acid
CID 16227656
6-(2-Methylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71602214
2-[(4-Pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-1-yl)methyl]benzoic acid
CID 110091183
[3-(3-Pyridin-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]methanol
CID 117769418

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146372704) is 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1cnc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is IWHARNOECMMKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-10-8-24-14(7-12(10)9-28)15(19(3,4)18(29)30)13-5-6-27-16(11(13)2)25-26-17(27)20(21,22)23/h5-8,15,28H,9H2,1-4H3,(H,29,30).
What are the key properties of 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 422.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146372704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).