6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid

C25H27F3N6O3S — CID 171693349

IUPAC6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc3c(C4CN(Cc5ccc(C)s5)CCN4C)nnn3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N6OS.C2HF3O2/c1-16-4-7-19(31-16)14-28-11-10-27(2)21(15-28)23-20-8-5-18(13-29(20)26-25-23)17-6-9-22(30-3)24-12-17;3-2(4,5)1(6)7/h4-9,12-13,21H,10-11,14-15H2,1-3H3;(H,6,7)
InChIKeyVHKQSBIVZVJDCY-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.29
Rot. Bonds5

About 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid

6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171693349) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171693349
Molecular FormulaC25H27F3N6O3S
Molecular Weight548.59 g/mol
Exact Mass548.18
IUPAC Name6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc3c(C4CN(Cc5ccc(C)s5)CCN4C)nnn3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N6OS.C2HF3O2/c1-16-4-7-19(31-16)14-28-11-10-27(2)21(15-28)23-20-8-5-18(13-29(20)26-25-23)17-6-9-22(30-3)24-12-17;3-2(4,5)1(6)7/h4-9,12-13,21H,10-11,14-15H2,1-3H3;(H,6,7)
InChIKeyVHKQSBIVZVJDCY-UHFFFAOYSA-N
XLogP4.29
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid (CID 171693349) is 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc3c(C4CN(Cc5ccc(C)s5)CCN4C)nnn3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is VHKQSBIVZVJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS.C2HF3O2/c1-16-4-7-19(31-16)14-28-11-10-27(2)21(15-28)23-20-8-5-18(13-29(20)26-25-23)17-6-9-22(30-3)24-12-17;3-2(4,5)1(6)7/h4-9,12-13,21H,10-11,14-15H2,1-3H3;(H,6,7).
What are the key properties of 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid?
6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 548.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-3-pyridinyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).