3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol

C17H13F3N4O — CID 155284711

IUPAC3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cccnc2)nn1
InChIInChI=1S/C17H13F3N4O/c1-10-7-11(17(18,19)20)8-14(25)16(10)13-4-5-15(24-23-13)22-12-3-2-6-21-9-12/h2-9,25H,1H3,(H,22,24)
InChIKeyXVSWTKVMBWTRFL-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.32
Rot. Bonds3

About 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284711) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284711
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cccnc2)nn1
InChIInChI=1S/C17H13F3N4O/c1-10-7-11(17(18,19)20)8-14(25)16(10)13-4-5-15(24-23-13)22-12-3-2-6-21-9-12/h2-9,25H,1H3,(H,22,24)
InChIKeyXVSWTKVMBWTRFL-UHFFFAOYSA-N
XLogP4.32
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
7-(6-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)isoquinolin-6-ol
CID 136607554
US11208399, Example 43
CID 155284538
US11208399, Example 12
CID 155284666
US11208399, Example 6
CID 155284686
US11208399, Example 28
CID 155284545
US11208399, Example 9
CID 155284548
US11208399, Example 64
CID 155284550
US11208399, Example 14
CID 155284551
US11208399, Example 8
CID 155284554
US11208399, Example 11
CID 155284562

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284711) is 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cccnc2)nn1.
What is the InChIKey of 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is XVSWTKVMBWTRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-10-7-11(17(18,19)20)8-14(25)16(10)13-4-5-15(24-23-13)22-12-3-2-6-21-9-12/h2-9,25H,1H3,(H,22,24).
What are the key properties of 3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 346.31 g/mol, XLogP of 4.32, 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-(pyridin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).