3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C20H23F3N4O — CID 155284753

IUPAC3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCC3CCC2N3C)nn1
InChIInChI=1S/C20H23F3N4O/c1-11-9-12(20(21,22)23)10-17(28)19(11)15-6-8-18(26-25-15)24-14-5-3-13-4-7-16(14)27(13)2/h6,8-10,13-14,16,28H,3-5,7H2,1-2H3,(H,24,26)
InChIKeyHEJBOEPMWOSUGD-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.21
Rot. Bonds3

About 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284753) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284753
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCC3CCC2N3C)nn1
InChIInChI=1S/C20H23F3N4O/c1-11-9-12(20(21,22)23)10-17(28)19(11)15-6-8-18(26-25-15)24-14-5-3-13-4-7-16(14)27(13)2/h6,8-10,13-14,16,28H,3-5,7H2,1-2H3,(H,24,26)
InChIKeyHEJBOEPMWOSUGD-UHFFFAOYSA-N
XLogP4.21
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284753) is 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCC3CCC2N3C)nn1.
What is the InChIKey of 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is HEJBOEPMWOSUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-11-9-12(20(21,22)23)10-17(28)19(11)15-6-8-18(26-25-15)24-14-5-3-13-4-7-16(14)27(13)2/h6,8-10,13-14,16,28H,3-5,7H2,1-2H3,(H,24,26).
What are the key properties of 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 392.43 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-2-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).