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

C18H21F3N4O2 — CID 155284860

IUPAC2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol
SMILESCc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C18H21F3N4O2/c1-11-8-16(22-12-4-3-7-25(2)10-12)23-24-17(11)14-6-5-13(9-15(14)26)27-18(19,20)21/h5-6,8-9,12,26H,3-4,7,10H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyVSDVYMYIAZQXEP-GFCCVEGCSA-N
MW382.39 g/mol
LogP3.56
Rot. Bonds4

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

2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol (PubChem CID 155284860) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol
PubChem CID155284860
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol
SMILESCc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C18H21F3N4O2/c1-11-8-16(22-12-4-3-7-25(2)10-12)23-24-17(11)14-6-5-13(9-15(14)26)27-18(19,20)21/h5-6,8-9,12,26H,3-4,7,10H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyVSDVYMYIAZQXEP-GFCCVEGCSA-N
XLogP3.56
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(trifluoromethoxy)phenol?
The IUPAC name of 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol (CID 155284860) is 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol is Cc1cc(N[C@@H]2CCCN(C)C2)nnc1-c1ccc(OC(F)(F)F)cc1O.
What is the InChIKey of 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol?
The InChIKey is VSDVYMYIAZQXEP-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-11-8-16(22-12-4-3-7-25(2)10-12)23-24-17(11)14-6-5-13(9-15(14)26)27-18(19,20)21/h5-6,8-9,12,26H,3-4,7,10H2,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol?
2-[4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethoxy)phenol has a molecular weight of 382.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(trifluoromethoxy)phenol is sourced from PubChem (CID 155284860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).