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

C27H25F7N6O4 — CID 171694661

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

3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171694661) has the molecular formula C27H25F7N6O4 and a molecular weight of 630.52 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171694661
• Molecular Formula: C27H25F7N6O4
• Molecular Weight: 630.52 g/mol
• Exact Mass: 630.18
• IUPAC Name: 3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(Cc2ccc(F)cc2)CC1c1nnn2cc(-c3ccncc3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23FN6.2C2HF3O2/c1-28-12-13-29(14-17-2-5-20(24)6-3-17)16-22(28)23-21-7-4-19(15-30(21)27-26-23)18-8-10-25-11-9-18;2*3-2(4,5)1(6)7/h2-11,15,22H,12-14,16H2,1H3;2*(H,6,7)
• InChIKey: MAJZZTNYJCMZQK-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 171694661) is 3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is CN1CCN(Cc2ccc(F)cc2)CC1c1nnn2cc(-c3ccncc3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is MAJZZTNYJCMZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6.2C2HF3O2/c1-28-12-13-29(14-17-2-5-20(24)6-3-17)16-22(28)23-21-7-4-19(15-30(21)27-26-23)18-8-10-25-11-9-18;2*3-2(4,5)1(6)7/h2-11,15,22H,12-14,16H2,1H3;2*(H,6,7).

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

3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 630.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171694661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).