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)

C27H23F6N5O6 — CID 155839179

IUPAC2-[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2ccc3nc(C4CCN(Cc5ccc6c(c5)OCO6)C4)nn3c2)ccn1
InChIInChI=1S/C23H21N5O2.2C2HF3O2/c1-3-20-21(30-15-29-20)11-16(1)12-27-10-7-19(13-27)23-25-22-4-2-18(14-28(22)26-23)17-5-8-24-9-6-17;2*3-2(4,5)1(6)7/h1-6,8-9,11,14,19H,7,10,12-13,15H2;2*(H,6,7)
InChIKeyOQPBUPJGURWSPY-UHFFFAOYSA-N
MW627.50 g/mol
LogP4.78
Rot. Bonds4

About 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)

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) (PubChem CID 155839179) has the molecular formula C27H23F6N5O6 and a molecular weight of 627.50 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-[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)
PubChem CID155839179
Molecular FormulaC27H23F6N5O6
Molecular Weight627.50 g/mol
Exact Mass627.16
IUPAC Name2-[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2ccc3nc(C4CCN(Cc5ccc6c(c5)OCO6)C4)nn3c2)ccn1
InChIInChI=1S/C23H21N5O2.2C2HF3O2/c1-3-20-21(30-15-29-20)11-16(1)12-27-10-7-19(13-27)23-25-22-4-2-18(14-28(22)26-23)17-5-8-24-9-6-17;2*3-2(4,5)1(6)7/h1-6,8-9,11,14,19H,7,10,12-13,15H2;2*(H,6,7)
InChIKeyOQPBUPJGURWSPY-UHFFFAOYSA-N
XLogP4.78
TPSA139.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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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
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-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
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
furan-2-yl-[4-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155841042
oxan-4-yl-[4-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824370
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-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine
CID 131670819
(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
(3-methylthiophen-2-yl)-[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 155865625
pyridin-3-yl-[4-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849998

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(-c2ccc3nc(C4CCN(Cc5ccc6c(c5)OCO6)C4)nn3c2)ccn1.
What is the InChIKey of 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)?
The InChIKey is OQPBUPJGURWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2.2C2HF3O2/c1-3-20-21(30-15-29-20)11-16(1)12-27-10-7-19(13-27)23-25-22-4-2-18(14-28(22)26-23)17-5-8-24-9-6-17;2*3-2(4,5)1(6)7/h1-6,8-9,11,14,19H,7,10,12-13,15H2;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 627.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155839179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).