5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

C21H13F6N3O4S — CID 129048111

IUPAC5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(OC(F)(F)F)cc2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H12F3N3O2S.C2HF3O2/c1-25-18(26)15-14(11-6-8-23-9-7-11)10-28-17(15)16(24-25)12-2-4-13(5-3-12)27-19(20,21)22;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7)
InChIKeyVRFBGUNQWVPARG-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.26
Rot. Bonds3

About 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 129048111) has the molecular formula C21H13F6N3O4S and a molecular weight of 517.41 g/mol. Its IUPAC name is 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID129048111
Molecular FormulaC21H13F6N3O4S
Molecular Weight517.41 g/mol
Exact Mass517.05
IUPAC Name5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCn1nc(-c2ccc(OC(F)(F)F)cc2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H12F3N3O2S.C2HF3O2/c1-25-18(26)15-14(11-6-8-23-9-7-11)10-28-17(15)16(24-25)12-2-4-13(5-3-12)27-19(20,21)22;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7)
InChIKeyVRFBGUNQWVPARG-UHFFFAOYSA-N
XLogP5.26
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 129048111) is 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is Cn1nc(-c2ccc(OC(F)(F)F)cc2)c2scc(-c3ccncc3)c2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is VRFBGUNQWVPARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2S.C2HF3O2/c1-25-18(26)15-14(11-6-8-23-9-7-11)10-28-17(15)16(24-25)12-2-4-13(5-3-12)27-19(20,21)22;3-2(4,5)1(6)7/h2-10H,1H3;(H,6,7).
What are the key properties of 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 517.41 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-pyridin-4-yl-7-[4-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129048111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).