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

C27H23F7N6O5 — CID 155862934

IUPAC[3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)c2ccncc2)CC1c1nnn2cc(-c3cccc(F)c3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21FN6O.2C2HF3O2/c1-28-11-12-29(23(31)16-7-9-25-10-8-16)15-21(28)22-20-6-5-18(14-30(20)27-26-22)17-3-2-4-19(24)13-17;2*3-2(4,5)1(6)7/h2-10,13-14,21H,11-12,15H2,1H3;2*(H,6,7)
InChIKeyXWJZXDHLMMCTHN-UHFFFAOYSA-N
MW644.50 g/mol
LogP4.33
Rot. Bonds3

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

[3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862934) has the molecular formula C27H23F7N6O5 and a molecular weight of 644.50 g/mol. Its IUPAC name is [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862934
Molecular FormulaC27H23F7N6O5
Molecular Weight644.50 g/mol
Exact Mass644.16
IUPAC Name[3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)c2ccncc2)CC1c1nnn2cc(-c3cccc(F)c3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21FN6O.2C2HF3O2/c1-28-11-12-29(23(31)16-7-9-25-10-8-16)15-21(28)22-20-6-5-18(14-30(20)27-26-22)17-3-2-4-19(24)13-17;2*3-2(4,5)1(6)7/h2-10,13-14,21H,11-12,15H2,1H3;2*(H,6,7)
InChIKeyXWJZXDHLMMCTHN-UHFFFAOYSA-N
XLogP4.33
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

6-(3-fluorophenyl)-3-[1-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 171697135
[2-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 134073507
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
pyridin-4-yl-[3-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155866696
6-(3-fluorophenyl)-3-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155851702
(4-methylphenyl)-[2-(6-pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)morpholin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852687
[3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155851267
3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155844682
[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 84513587
6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171692989
[2-[6-(3-fluoroanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 131638765
[2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155844197

Frequently Asked Questions

What is the IUPAC name of [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155862934) is [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)c2ccncc2)CC1c1nnn2cc(-c3cccc(F)c3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XWJZXDHLMMCTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O.2C2HF3O2/c1-28-11-12-29(23(31)16-7-9-25-10-8-16)15-21(28)22-20-6-5-18(14-30(20)27-26-22)17-3-2-4-19(24)13-17;2*3-2(4,5)1(6)7/h2-10,13-14,21H,11-12,15H2,1H3;2*(H,6,7).
What are the key properties of [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 644.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]-4-methylpiperazin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).