2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C18H17F6N3O2 — CID 155284532

IUPAC2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc(C(F)(F)F)c(NC2CC(C)(O)C2)nn1
InChIInChI=1S/C18H17F6N3O2/c1-8-3-9(17(19,20)21)4-13(28)14(8)12-5-11(18(22,23)24)15(27-26-12)25-10-6-16(2,29)7-10/h3-5,10,28-29H,6-7H2,1-2H3,(H,25,27)
InChIKeyBRTDHVFSEYOBEB-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.52
Rot. Bonds3

About 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284532) has the molecular formula C18H17F6N3O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284532
Molecular FormulaC18H17F6N3O2
Molecular Weight421.34 g/mol
Exact Mass421.12
IUPAC Name2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1cc(C(F)(F)F)c(NC2CC(C)(O)C2)nn1
InChIInChI=1S/C18H17F6N3O2/c1-8-3-9(17(19,20)21)4-13(28)14(8)12-5-11(18(22,23)24)15(27-26-12)25-10-6-16(2,29)7-10/h3-5,10,28-29H,6-7H2,1-2H3,(H,25,27)
InChIKeyBRTDHVFSEYOBEB-UHFFFAOYSA-N
XLogP4.52
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
US11208399, Example 4
CID 155284580
US11208399, Example 53
CID 155284733
3-[6-[Methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-ol
CID 136253058
US11208399, Example 48
CID 155284639
US11208399, Example 12
CID 155284666
US11208399, Example 6
CID 155284686
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 164544821
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 164544823
2-[6-(2-Diethylamino-2-methyl-propylamino)-4-methyl-pyridazin-3-yl]-phenol
CID 135795216
US11208399, Example 3
CID 155284534
US11208399, Example 2
CID 155284535

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284532) is 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1cc(C(F)(F)F)c(NC2CC(C)(O)C2)nn1.
What is the InChIKey of 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is BRTDHVFSEYOBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O2/c1-8-3-9(17(19,20)21)4-13(28)14(8)12-5-11(18(22,23)24)15(27-26-12)25-10-6-16(2,29)7-10/h3-5,10,28-29H,6-7H2,1-2H3,(H,25,27).
What are the key properties of 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 421.34 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).