2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

C27H24F7N5O4 — CID 155851279

About 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851279) has the molecular formula C27H24F7N5O4 and a molecular weight of 615.51 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851279
• Molecular Formula: C27H24F7N5O4
• Molecular Weight: 615.51 g/mol
• Exact Mass: 615.17
• IUPAC Name: 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1ccc(CN2CCCC(c3nc4ccc(-c5ccncc5)cn4n3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22FN5.2C2HF3O2/c24-21-6-3-17(4-7-21)14-28-13-1-2-20(15-28)23-26-22-8-5-19(16-29(22)27-23)18-9-11-25-12-10-18;2*3-2(4,5)1(6)7/h3-12,16,20H,1-2,13-15H2;2*(H,6,7)
• InChIKey: XPDSXOCLYLUJEX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 120.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155851279) is 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2CCCC(c3nc4ccc(-c5ccncc5)cn4n3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XPDSXOCLYLUJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5.2C2HF3O2/c24-21-6-3-17(4-7-21)14-28-13-1-2-20(15-28)23-26-22-8-5-19(16-29(22)27-23)18-9-11-25-12-10-18;2*3-2(4,5)1(6)7/h3-12,16,20H,1-2,13-15H2;2*(H,6,7).

What are the key properties of 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).