3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one

C18H12F3N5OS — CID 90416502

IUPAC3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
SMILESCc1ncc(-c2csc3c(-c4ccncc4)nn(CC(F)(F)F)c(=O)c23)cn1
InChIInChI=1S/C18H12F3N5OS/c1-10-23-6-12(7-24-10)13-8-28-16-14(13)17(27)26(9-18(19,20)21)25-15(16)11-2-4-22-5-3-11/h2-8H,9H2,1H3
InChIKeyVUZDBULEVCUARN-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.85
Rot. Bonds3

About 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one

3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one (PubChem CID 90416502) has the molecular formula C18H12F3N5OS and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
PubChem CID90416502
Molecular FormulaC18H12F3N5OS
Molecular Weight403.39 g/mol
Exact Mass403.07
IUPAC Name3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
SMILESCc1ncc(-c2csc3c(-c4ccncc4)nn(CC(F)(F)F)c(=O)c23)cn1
InChIInChI=1S/C18H12F3N5OS/c1-10-23-6-12(7-24-10)13-8-28-16-14(13)17(27)26(9-18(19,20)21)25-15(16)11-2-4-22-5-3-11/h2-8H,9H2,1H3
InChIKeyVUZDBULEVCUARN-UHFFFAOYSA-N
XLogP3.85
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one (CID 90416502) is 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one is Cc1ncc(-c2csc3c(-c4ccncc4)nn(CC(F)(F)F)c(=O)c23)cn1.
What is the InChIKey of 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one?
The InChIKey is VUZDBULEVCUARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5OS/c1-10-23-6-12(7-24-10)13-8-28-16-14(13)17(27)26(9-18(19,20)21)25-15(16)11-2-4-22-5-3-11/h2-8H,9H2,1H3.
What are the key properties of 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one?
3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one has a molecular weight of 403.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpyrimidin-5-yl)-7-pyridin-4-yl-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 90416502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).