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

C18H18F6N4O — CID 155284733

IUPAC2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2cc(C(F)(F)F)c(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIInChI=1S/C18H18F6N4O/c1-28-6-2-3-11(9-28)25-15-8-13(18(22,23)24)16(27-26-15)12-5-4-10(7-14(12)29)17(19,20)21/h4-5,7-8,11,29H,2-3,6,9H2,1H3,(H,25,26)/t11-/m1/s1
InChIKeyBGHBRFNKKNQTOB-LLVKDONJSA-N
MW420.36 g/mol
LogP4.39
Rot. Bonds3

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

2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284733) has the molecular formula C18H18F6N4O and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284733
Molecular FormulaC18H18F6N4O
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2cc(C(F)(F)F)c(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIInChI=1S/C18H18F6N4O/c1-28-6-2-3-11(9-28)25-15-8-13(18(22,23)24)16(27-26-15)12-5-4-10(7-14(12)29)17(19,20)21/h4-5,7-8,11,29H,2-3,6,9H2,1H3,(H,25,26)/t11-/m1/s1
InChIKeyBGHBRFNKKNQTOB-LLVKDONJSA-N
XLogP4.39
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Moxiraprine
CID 71258
(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
SMARCA-BD ligand 1 for Protac
CID 137045944
US11208399, Example 4
CID 155284580
2-{6-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-ethylamino]-4-methyl-pyridazin-3-yl}-phenol
CID 135525247
5-Fluoro-2-{6-[methyl-(2,2,6,6-tetramethyl-piperidin-4-yl)-amino]-pyridazin-3-yl}-phenol
CID 136253018
3-Hydroxy-4-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)benzonitrile
CID 136253042
3-[6-[Methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-ol
CID 136253058
US10308614, Example 6
CID 137029398
4-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 154598823
4-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-(fluoromethyl)pyridin-2-one
CID 154598827
(E)-3-[4-[6-[[(1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-N-methylprop-2-enamide
CID 155386572

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284733) is 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2cc(C(F)(F)F)c(-c3ccc(C(F)(F)F)cc3O)nn2)C1.
What is the InChIKey of 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is BGHBRFNKKNQTOB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18F6N4O/c1-28-6-2-3-11(9-28)25-15-8-13(18(22,23)24)16(27-26-15)12-5-4-10(7-14(12)29)17(19,20)21/h4-5,7-8,11,29H,2-3,6,9H2,1H3,(H,25,26)/t11-/m1/s1.
What are the key properties of 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 420.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).