5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

C22H22F6N4O6S — CID 90417135

IUPAC5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nc(OCC2CCNCC2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O2S.2C2HF3O2/c1-22-18(23)15-14(13-4-8-20-9-5-13)11-25-16(15)17(21-22)24-10-12-2-6-19-7-3-12;2*3-2(4,5)1(6)7/h4-5,8-9,11-12,19H,2-3,6-7,10H2,1H3;2*(H,6,7)
InChIKeyQVUXZQAJGZYNKO-UHFFFAOYSA-N
MW584.50 g/mol
LogP3.70
Rot. Bonds4

About 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)

5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90417135) has the molecular formula C22H22F6N4O6S and a molecular weight of 584.50 g/mol. Its IUPAC name is 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID90417135
Molecular FormulaC22H22F6N4O6S
Molecular Weight584.50 g/mol
Exact Mass584.12
IUPAC Name5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCn1nc(OCC2CCNCC2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O2S.2C2HF3O2/c1-22-18(23)15-14(13-4-8-20-9-5-13)11-25-16(15)17(21-22)24-10-12-2-6-19-7-3-12;2*3-2(4,5)1(6)7/h4-5,8-9,11-12,19H,2-3,6-7,10H2,1H3;2*(H,6,7)
InChIKeyQVUXZQAJGZYNKO-UHFFFAOYSA-N
XLogP3.70
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 90417135) is 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is Cn1nc(OCC2CCNCC2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QVUXZQAJGZYNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S.2C2HF3O2/c1-22-18(23)15-14(13-4-8-20-9-5-13)11-25-16(15)17(21-22)24-10-12-2-6-19-7-3-12;2*3-2(4,5)1(6)7/h4-5,8-9,11-12,19H,2-3,6-7,10H2,1H3;2*(H,6,7).
What are the key properties of 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid)?
5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(piperidin-4-ylmethoxy)-3-pyridin-4-ylthieno[2,3-d]pyridazin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90417135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).