6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate

C27H21ClF6N10O2 — CID 161321953

About 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate (PubChem CID 161321953) has the molecular formula C27H21ClF6N10O2 and a molecular weight of 666.97 g/mol. Its IUPAC name is 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate
• PubChem CID: 161321953
• Molecular Formula: C27H21ClF6N10O2
• Molecular Weight: 666.97 g/mol
• Exact Mass: 666.14
• IUPAC Name: 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate
• SMILES: COC(=O)c1ccc2[nH]cc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)c2c1.FC(F)(F)c1nnc2ccc(Cl)nn12
• InChI: InChI=1S/C21H19F3N6O2.C6H2ClF3N4/c1-32-19(31)13-2-3-16-14(10-13)15(11-25-16)12-6-8-29(9-7-12)18-5-4-17-26-27-20(21(22,23)24)30(17)28-18;7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3/h2-5,10-12,25H,6-9H2,1H3;1-2H
• InChIKey: VKGLFUOJEYJMBL-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 131.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.97
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate?

The IUPAC name of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate (CID 161321953) is 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate.

What is the SMILES notation for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate?

The canonical SMILES for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)c2c1.FC(F)(F)c1nnc2ccc(Cl)nn12.

What is the InChIKey of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate?

The InChIKey is VKGLFUOJEYJMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2.C6H2ClF3N4/c1-32-19(31)13-2-3-16-14(10-13)15(11-25-16)12-6-8-29(9-7-12)18-5-4-17-26-27-20(21(22,23)24)30(17)28-18;7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3/h2-5,10-12,25H,6-9H2,1H3;1-2H.

What are the key properties of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate?

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate has a molecular weight of 666.97 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 3-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-1H-indole-5-carboxylate is sourced from PubChem (CID 161321953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).