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

C30H29F9N6O7 — CID 155844682

IUPAC3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCN(C)C(c3nnn4cc(-c5ccncc5)ccc34)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O.3C2HF3O2/c1-28-13-14-29(15-18-3-6-21(31-2)7-4-18)17-23(28)24-22-8-5-20(16-30(22)27-26-24)19-9-11-25-12-10-19;3*3-2(4,5)1(6)7/h3-12,16,23H,13-15,17H2,1-2H3;3*(H,6,7)
InChIKeyHWZRNYOBYZLQID-UHFFFAOYSA-N
MW756.58 g/mol
LogP5.19
Rot. Bonds5

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

3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155844682) has the molecular formula C30H29F9N6O7 and a molecular weight of 756.58 g/mol. Its IUPAC name is 3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155844682
Molecular FormulaC30H29F9N6O7
Molecular Weight756.58 g/mol
Exact Mass756.20
IUPAC Name3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCN(C)C(c3nnn4cc(-c5ccncc5)ccc34)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O.3C2HF3O2/c1-28-13-14-29(15-18-3-6-21(31-2)7-4-18)17-23(28)24-22-8-5-20(16-30(22)27-26-24)19-9-11-25-12-10-19;3*3-2(4,5)1(6)7/h3-12,16,23H,13-15,17H2,1-2H3;3*(H,6,7)
InChIKeyHWZRNYOBYZLQID-UHFFFAOYSA-N
XLogP5.19
TPSA170.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.58
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
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
3-[1-methyl-4-(pyridin-4-ylmethyl)piperazin-2-yl]-6-thiophen-3-yltriazolo[1,5-a]pyridine
CID 131671057
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
4-(furan-3-ylmethyl)-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine;2,2,2-trifluoroacetic acid
CID 155850841
3-[1-methyl-4-(pyridin-3-ylmethyl)piperazin-2-yl]-6-phenyltriazolo[1,5-a]pyridine
CID 131671067
4-[(4-methoxyphenyl)methyl]-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine
CID 131673621
[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
4-[(4-fluorophenyl)methyl]-2-[6-(4-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]morpholine
CID 131673620
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-(2-methoxyphenyl)-3-[1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine
CID 131673667

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCN(C)C(c3nnn4cc(-c5ccncc5)ccc34)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HWZRNYOBYZLQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.3C2HF3O2/c1-28-13-14-29(15-18-3-6-21(31-2)7-4-18)17-23(28)24-22-8-5-20(16-30(22)27-26-24)19-9-11-25-12-10-19;3*3-2(4,5)1(6)7/h3-12,16,23H,13-15,17H2,1-2H3;3*(H,6,7).
What are the key properties of 3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)?
3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 756.58 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).