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

C20H22F2N4O3 — CID 146372124

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

3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid (PubChem CID 146372124) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid
• PubChem CID: 146372124
• Molecular Formula: C20H22F2N4O3
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.17
• IUPAC Name: 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid
• SMILES: Cc1cnc(C(c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CO
• InChI: InChI=1S/C20H22F2N4O3/c1-10-8-23-14(7-12(10)9-27)15(20(3,4)19(28)29)13-5-6-26-17(11(13)2)24-25-18(26)16(21)22/h5-8,15-16,27H,9H2,1-4H3,(H,28,29)
• InChIKey: AGUZVFHOOJXAGW-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 100.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid (CID 146372124) is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid is Cc1cnc(C(c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CO.

What is the InChIKey of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid?

The InChIKey is AGUZVFHOOJXAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-10-8-23-14(7-12(10)9-27)15(20(3,4)19(28)29)13-5-6-26-17(11(13)2)24-25-18(26)16(21)22/h5-8,15-16,27H,9H2,1-4H3,(H,28,29).

What are the key properties of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid?

3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid has a molecular weight of 404.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-(hydroxymethyl)-5-methyl-2-pyridinyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146372124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).