6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)

C29H29F9N6O7S — CID 155836202

About 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)

6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155836202) has the molecular formula C29H29F9N6O7S and a molecular weight of 776.63 g/mol. Its IUPAC name is 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155836202
• Molecular Formula: C29H29F9N6O7S
• Molecular Weight: 776.63 g/mol
• Exact Mass: 776.17
• IUPAC Name: 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(-c2ccc3c(C4CN(Cc5ccc(C)s5)CCN4C)nnn3c2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26N6OS.3C2HF3O2/c1-16-4-7-19(31-16)14-28-11-10-27(2)21(15-28)23-20-8-5-18(13-29(20)26-25-23)17-6-9-22(30-3)24-12-17;3*3-2(4,5)1(6)7/h4-9,12-13,21H,10-11,14-15H2,1-3H3;3*(H,6,7)
• InChIKey: QIOUUOSBZUUHRW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 170.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 155836202) is 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) is COc1ccc(-c2ccc3c(C4CN(Cc5ccc(C)s5)CCN4C)nnn3c2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is QIOUUOSBZUUHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS.3C2HF3O2/c1-16-4-7-19(31-16)14-28-11-10-27(2)21(15-28)23-20-8-5-18(13-29(20)26-25-23)17-6-9-22(30-3)24-12-17;3*3-2(4,5)1(6)7/h4-9,12-13,21H,10-11,14-15H2,1-3H3;3*(H,6,7).

What are the key properties of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)?

6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 776.63 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).