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

C31H29F12N7O9 — CID 155833691

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

6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 155833691) has the molecular formula C31H29F12N7O9 and a molecular weight of 871.59 g/mol. Its IUPAC name is 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833691
• Molecular Formula: C31H29F12N7O9
• Molecular Weight: 871.59 g/mol
• Exact Mass: 871.18
• IUPAC Name: 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(-c2ccc3c(C4CN(Cc5cccnc5)CCN4C)nnn3c2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H25N7O.4C2HF3O2/c1-28-10-11-29(14-17-4-3-9-24-12-17)16-21(28)23-20-7-5-19(15-30(20)27-26-23)18-6-8-22(31-2)25-13-18;4*3-2(4,5)1(6)7/h3-9,12-13,15,21H,10-11,14,16H2,1-2H3;4*(H,6,7)
• InChIKey: LBPWWBAJLIIILD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 220.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid) (CID 155833691) is 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid) is COc1ccc(-c2ccc3c(C4CN(Cc5cccnc5)CCN4C)nnn3c2)cn1.O=C(O)C(F)(F)F.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-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is LBPWWBAJLIIILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O.4C2HF3O2/c1-28-10-11-29(14-17-4-3-9-24-12-17)16-21(28)23-20-7-5-19(15-30(20)27-26-23)18-6-8-22(31-2)25-13-18;4*3-2(4,5)1(6)7/h3-9,12-13,15,21H,10-11,14,16H2,1-2H3;4*(H,6,7).

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

6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 871.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).