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

C18H18F2N4OS — CID 126496376

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol
SMILESCc1nnc2sc(C(O)N3CC(F)(c4cccc(F)c4)C3)c(N)c2c1C
InChIInChI=1S/C18H18F2N4OS/c1-9-10(2)22-23-16-13(9)14(21)15(26-16)17(25)24-7-18(20,8-24)11-4-3-5-12(19)6-11/h3-6,17,25H,7-8,21H2,1-2H3
InChIKeyRXVKGTGXLJCALU-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.20
Rot. Bonds3

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

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol (PubChem CID 126496376) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol
PubChem CID126496376
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol
SMILESCc1nnc2sc(C(O)N3CC(F)(c4cccc(F)c4)C3)c(N)c2c1C
InChIInChI=1S/C18H18F2N4OS/c1-9-10(2)22-23-16-13(9)14(21)15(26-16)17(25)24-7-18(20,8-24)11-4-3-5-12(19)6-11/h3-6,17,25H,7-8,21H2,1-2H3
InChIKeyRXVKGTGXLJCALU-UHFFFAOYSA-N
XLogP3.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(3-fluorophenyl)azetidin-1-yl]methanol?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol (CID 126496376) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol is Cc1nnc2sc(C(O)N3CC(F)(c4cccc(F)c4)C3)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol?
The InChIKey is RXVKGTGXLJCALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-9-10(2)22-23-16-13(9)14(21)15(26-16)17(25)24-7-18(20,8-24)11-4-3-5-12(19)6-11/h3-6,17,25H,7-8,21H2,1-2H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-fluoro-3-(3-fluorophenyl)azetidin-1-yl]methanol has a molecular weight of 376.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-fluorophenyl)azetidin-1-yl]methanol is sourced from PubChem (CID 126496376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).