5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid

C35H31F3N8O3 — CID 11578363

About 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid

5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid (PubChem CID 11578363) has the molecular formula C35H31F3N8O3 and a molecular weight of 668.68 g/mol. Its IUPAC name is 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid
• PubChem CID: 11578363
• Molecular Formula: C35H31F3N8O3
• Molecular Weight: 668.68 g/mol
• Exact Mass: 668.25
• IUPAC Name: 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid
• SMILES: COc1nccc2nc(-c3ccc(CN4CCN(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H30N8O.C2HF3O2/c1-42-32-27-21-26(24-7-3-2-4-8-24)30(36-28(27)14-16-35-32)25-12-10-23(11-13-25)22-40-17-19-41(20-18-40)33-37-31(38-39-33)29-9-5-6-15-34-29;3-2(4,5)1(6)7/h2-16,21H,17-20,22H2,1H3,(H,37,38,39);(H,6,7)
• InChIKey: HBTJTPHUIAEKQS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 133.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid (CID 11578363) is 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid is COc1nccc2nc(-c3ccc(CN4CCN(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid?

The InChIKey is HBTJTPHUIAEKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O.C2HF3O2/c1-42-32-27-21-26(24-7-3-2-4-8-24)30(36-28(27)14-16-35-32)25-12-10-23(11-13-25)22-40-17-19-41(20-18-40)33-37-31(38-39-33)29-9-5-6-15-34-29;3-2(4,5)1(6)7/h2-16,21H,17-20,22H2,1H3,(H,37,38,39);(H,6,7).

What are the key properties of 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid?

5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid has a molecular weight of 668.68 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-3-phenyl-2-[4-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]phenyl]-1,6-naphthyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11578363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).