(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol

C19H18F4N4O3S2 — CID 126496524

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol
SMILESCc1nnc2sc(C(O)N3CC(F)(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C19H18F4N4O3S2/c1-9-10(2)25-26-16-13(9)14(24)15(31-16)17(28)27-7-18(20,8-27)11-3-5-12(6-4-11)32(29,30)19(21,22)23/h3-6,17,28H,7-8,24H2,1-2H3
InChIKeyLVNZFYXMMPIPJP-UHFFFAOYSA-N
MW490.50 g/mol
LogP3.36
Rot. Bonds4

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol (PubChem CID 126496524) has the molecular formula C19H18F4N4O3S2 and a molecular weight of 490.50 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol
PubChem CID126496524
Molecular FormulaC19H18F4N4O3S2
Molecular Weight490.50 g/mol
Exact Mass490.08
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol
SMILESCc1nnc2sc(C(O)N3CC(F)(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3)c(N)c2c1C
InChIInChI=1S/C19H18F4N4O3S2/c1-9-10(2)25-26-16-13(9)14(24)15(31-16)17(28)27-7-18(20,8-27)11-3-5-12(6-4-11)32(29,30)19(21,22)23/h3-6,17,28H,7-8,24H2,1-2H3
InChIKeyLVNZFYXMMPIPJP-UHFFFAOYSA-N
XLogP3.36
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol (CID 126496524) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol is Cc1nnc2sc(C(O)N3CC(F)(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol?
The InChIKey is LVNZFYXMMPIPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O3S2/c1-9-10(2)25-26-16-13(9)14(24)15(31-16)17(28)27-7-18(20,8-27)11-3-5-12(6-4-11)32(29,30)19(21,22)23/h3-6,17,28H,7-8,24H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol has a molecular weight of 490.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanol is sourced from PubChem (CID 126496524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).