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

C28H28F6N6O5 — CID 171692989

IUPAC6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1-c1ccc2c(C3CN(Cc4ccccn4)CCN3C)nnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O.2C2HF3O2/c1-28-13-14-29(16-19-7-5-6-12-25-19)17-22(28)24-21-11-10-18(15-30(21)27-26-24)20-8-3-4-9-23(20)31-2;2*3-2(4,5)1(6)7/h3-12,15,22H,13-14,16-17H2,1-2H3;2*(H,6,7)
InChIKeyRQGLFZHXWBVWAB-UHFFFAOYSA-N
MW642.56 g/mol
LogP4.56
Rot. Bonds5

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

6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171692989) has the molecular formula C28H28F6N6O5 and a molecular weight of 642.56 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171692989
Molecular FormulaC28H28F6N6O5
Molecular Weight642.56 g/mol
Exact Mass642.20
IUPAC Name6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1-c1ccc2c(C3CN(Cc4ccccn4)CCN3C)nnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O.2C2HF3O2/c1-28-13-14-29(16-19-7-5-6-12-25-19)17-22(28)24-21-11-10-18(15-30(21)27-26-24)20-8-3-4-9-23(20)31-2;2*3-2(4,5)1(6)7/h3-12,15,22H,13-14,16-17H2,1-2H3;2*(H,6,7)
InChIKeyRQGLFZHXWBVWAB-UHFFFAOYSA-N
XLogP4.56
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine
CID 131673667
6-(2-methoxyphenyl)-3-[1-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 171693714
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-[(4-fluorophenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171694661
2-(6-phenyltriazolo[1,5-a]pyridin-3-yl)-4-(pyridin-2-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155834497
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
3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]-6-phenyltriazolo[1,5-a]pyridine
CID 131671067
1-[(2R)-2-(2-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 124977259
1-[2-(2-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 110098246
[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
(2S)-2-(4-methoxyphenyl)-1-methyl-4-(pyridin-2-ylmethyl)piperazine
CID 124976190
N-(6-methyl-3-pyridinyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 171693452

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1-c1ccc2c(C3CN(Cc4ccccn4)CCN3C)nnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RQGLFZHXWBVWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.2C2HF3O2/c1-28-13-14-29(16-19-7-5-6-12-25-19)17-22(28)24-21-11-10-18(15-30(21)27-26-24)20-8-3-4-9-23(20)31-2;2*3-2(4,5)1(6)7/h3-12,15,22H,13-14,16-17H2,1-2H3;2*(H,6,7).
What are the key properties of 6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 642.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171692989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).