2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C18H21F3N4O — CID 155284580

IUPAC2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C18H21F3N4O/c1-11-8-16(22-13-4-3-7-25(2)10-13)23-24-17(11)14-6-5-12(9-15(14)26)18(19,20)21/h5-6,8-9,13,26H,3-4,7,10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyXYJKIUDOTQKQBQ-CYBMUJFWSA-N
MW366.39 g/mol
LogP3.68
Rot. Bonds3

About 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284580) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284580
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C18H21F3N4O/c1-11-8-16(22-13-4-3-7-25(2)10-13)23-24-17(11)14-6-5-12(9-15(14)26)18(19,20)21/h5-6,8-9,13,26H,3-4,7,10H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyXYJKIUDOTQKQBQ-CYBMUJFWSA-N
XLogP3.68
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284580) is 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is XYJKIUDOTQKQBQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-11-8-16(22-13-4-3-7-25(2)10-13)23-24-17(11)14-6-5-12(9-15(14)26)18(19,20)21/h5-6,8-9,13,26H,3-4,7,10H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 366.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).