2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol

C21H17FN4O — CID 178140888

IUPAC2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(NCc3ccc(F)cc3)c3cnccc23)c(O)c1
InChIInChI=1S/C21H17FN4O/c1-13-2-7-17(19(27)10-13)20-16-8-9-23-12-18(16)21(26-25-20)24-11-14-3-5-15(22)6-4-14/h2-10,12,27H,11H2,1H3,(H,24,26)
InChIKeyLKDZOFLIJOOSHS-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.46
Rot. Bonds4

About 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol

2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol (PubChem CID 178140888) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
PubChem CID178140888
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(NCc3ccc(F)cc3)c3cnccc23)c(O)c1
InChIInChI=1S/C21H17FN4O/c1-13-2-7-17(19(27)10-13)20-16-8-9-23-12-18(16)21(26-25-20)24-11-14-3-5-15(22)6-4-14/h2-10,12,27H,11H2,1H3,(H,24,26)
InChIKeyLKDZOFLIJOOSHS-UHFFFAOYSA-N
XLogP4.46
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The IUPAC name of 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol (CID 178140888) is 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol is Cc1ccc(-c2nnc(NCc3ccc(F)cc3)c3cnccc23)c(O)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
The InChIKey is LKDZOFLIJOOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-13-2-7-17(19(27)10-13)20-16-8-9-23-12-18(16)21(26-25-20)24-11-14-3-5-15(22)6-4-14/h2-10,12,27H,11H2,1H3,(H,24,26).
What are the key properties of 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol?
2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol has a molecular weight of 360.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-methylphenol is sourced from PubChem (CID 178140888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).