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

C27H24F7N5O4 — CID 155826048

IUPAC6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(-c2ccc3nc(C4CCCN(Cc5ccncc5)C4)nn3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22FN5.2C2HF3O2/c24-21-5-1-3-18(13-21)19-6-7-22-26-23(27-29(22)16-19)20-4-2-12-28(15-20)14-17-8-10-25-11-9-17;2*3-2(4,5)1(6)7/h1,3,5-11,13,16,20H,2,4,12,14-15H2;2*(H,6,7)
InChIKeyAQZLQFUFDYMMAK-UHFFFAOYSA-N
MW615.51 g/mol
LogP5.58
Rot. Bonds4

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

6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826048) has the molecular formula C27H24F7N5O4 and a molecular weight of 615.51 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826048
Molecular FormulaC27H24F7N5O4
Molecular Weight615.51 g/mol
Exact Mass615.17
IUPAC Name6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(-c2ccc3nc(C4CCCN(Cc5ccncc5)C4)nn3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22FN5.2C2HF3O2/c24-21-5-1-3-18(13-21)19-6-7-22-26-23(27-29(22)16-19)20-4-2-12-28(15-20)14-17-8-10-25-11-9-17;2*3-2(4,5)1(6)7/h1,3,5-11,13,16,20H,2,4,12,14-15H2;2*(H,6,7)
InChIKeyAQZLQFUFDYMMAK-UHFFFAOYSA-N
XLogP5.58
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.51
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
[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
2-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 155829349
4-methyl-5-[[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155833039
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155839179
N,N-dimethyl-3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155859926
6-pyridin-4-yl-2-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171695344
6-pyridin-4-yl-2-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155828085
6-(3-methoxyphenyl)-2-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 155853090
(2-fluorophenyl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155840533
4-[2-[1-[(4-ethylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]morpholine;2,2,2-trifluoroacetic acid
CID 171695440
4-[2-[1-[(3-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]morpholine;2,2,2-trifluoroacetic acid
CID 171695279

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155826048) is 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(-c2ccc3nc(C4CCCN(Cc5ccncc5)C4)nn3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AQZLQFUFDYMMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5.2C2HF3O2/c24-21-5-1-3-18(13-21)19-6-7-22-26-23(27-29(22)16-19)20-4-2-12-28(15-20)14-17-8-10-25-11-9-17;2*3-2(4,5)1(6)7/h1,3,5-11,13,16,20H,2,4,12,14-15H2;2*(H,6,7).
What are the key properties of 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-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 6-(3-fluorophenyl)-2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).