2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane

C21H23F3N4O — CID 166456041

IUPAC2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane
SMILESC1CCCCC1.Cc1ccc2c(-c3ccc(C(F)(F)F)cc3O)nnc(N)c2n1
InChIInChI=1S/C15H11F3N4O.C6H12/c1-7-2-4-10-12(21-22-14(19)13(10)20-7)9-5-3-8(6-11(9)23)15(16,17)18;1-2-4-6-5-3-1/h2-6,23H,1H3,(H2,19,22);1-6H2
InChIKeyIKUUVCJLSWFGEX-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.65
Rot. Bonds1

About 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane

2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane (PubChem CID 166456041) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane.

Molecular Properties

Compound Name2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane
PubChem CID166456041
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane
SMILESC1CCCCC1.Cc1ccc2c(-c3ccc(C(F)(F)F)cc3O)nnc(N)c2n1
InChIInChI=1S/C15H11F3N4O.C6H12/c1-7-2-4-10-12(21-22-14(19)13(10)20-7)9-5-3-8(6-11(9)23)15(16,17)18;1-2-4-6-5-3-1/h2-6,23H,1H3,(H2,19,22);1-6H2
InChIKeyIKUUVCJLSWFGEX-UHFFFAOYSA-N
XLogP5.65
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane?
The IUPAC name of 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane (CID 166456041) is 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane.
What is the SMILES notation for 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane?
The canonical SMILES for 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane is C1CCCCC1.Cc1ccc2c(-c3ccc(C(F)(F)F)cc3O)nnc(N)c2n1.
What is the InChIKey of 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane?
The InChIKey is IKUUVCJLSWFGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O.C6H12/c1-7-2-4-10-12(21-22-14(19)13(10)20-7)9-5-3-8(6-11(9)23)15(16,17)18;1-2-4-6-5-3-1/h2-6,23H,1H3,(H2,19,22);1-6H2.
What are the key properties of 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane?
2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane has a molecular weight of 404.44 g/mol, XLogP of 5.65, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane is sourced from PubChem (CID 166456041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).