4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid

C25H25F3N8O3 — CID 86638081

About 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid

4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid (PubChem CID 86638081) has the molecular formula C25H25F3N8O3 and a molecular weight of 542.52 g/mol. Its IUPAC name is 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 86638081
• Molecular Formula: C25H25F3N8O3
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(C(=O)c2ccc3[nH]cc(C4CCN(c5ccc6nnc(C(F)(F)F)n6n5)CC4)c3c2)CC1
• InChI: InChI=1S/C25H25F3N8O3/c26-25(27,28)23-31-30-20-3-4-21(32-36(20)23)33-7-5-15(6-8-33)18-14-29-19-2-1-16(13-17(18)19)22(37)34-9-11-35(12-10-34)24(38)39/h1-4,13-15,29H,5-12H2,(H,38,39)
• InChIKey: ZMTDBOIOGVLFKS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 122.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid (CID 86638081) is 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2ccc3[nH]cc(C4CCN(c5ccc6nnc(C(F)(F)F)n6n5)CC4)c3c2)CC1.

What is the InChIKey of 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is ZMTDBOIOGVLFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O3/c26-25(27,28)23-31-30-20-3-4-21(32-36(20)23)33-7-5-15(6-8-33)18-14-29-19-2-1-16(13-17(18)19)22(37)34-9-11-35(12-10-34)24(38)39/h1-4,13-15,29H,5-12H2,(H,38,39).

What are the key properties of 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid?

4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 542.52 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 86638081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).