2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid

C26H31N5O2 — CID 155142368

About 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid

2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid (PubChem CID 155142368) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid
• PubChem CID: 155142368
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid
• SMILES: Cc1cc(-c2[nH]c3ccc(C4CN(C(=O)O)C4C(C)(C)C)cc3c2C(C)C)cn2ncnc12
• InChI: InChI=1S/C26H31N5O2/c1-14(2)21-18-10-16(19-12-30(25(32)33)23(19)26(4,5)6)7-8-20(18)29-22(21)17-9-15(3)24-27-13-28-31(24)11-17/h7-11,13-14,19,23,29H,12H2,1-6H3,(H,32,33)
• InChIKey: BSPWAVBXRJOACC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid (CID 155142368) is 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid is Cc1cc(-c2[nH]c3ccc(C4CN(C(=O)O)C4C(C)(C)C)cc3c2C(C)C)cn2ncnc12.

What is the InChIKey of 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid?

The InChIKey is BSPWAVBXRJOACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-14(2)21-18-10-16(19-12-30(25(32)33)23(19)26(4,5)6)7-8-20(18)29-22(21)17-9-15(3)24-27-13-28-31(24)11-17/h7-11,13-14,19,23,29H,12H2,1-6H3,(H,32,33).

What are the key properties of 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid?

2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid has a molecular weight of 445.57 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-[2-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 155142368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).