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

C17H19F3N4O — CID 172675458

IUPAC2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2ccc(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIInChI=1S/C17H19F3N4O/c1-24-8-2-3-12(10-24)21-16-7-6-14(22-23-16)13-5-4-11(9-15(13)25)17(18,19)20/h4-7,9,12,25H,2-3,8,10H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyCDQFNDRUBJQABO-GFCCVEGCSA-N
MW352.36 g/mol
LogP3.37
Rot. Bonds3

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

2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 172675458) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID172675458
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2ccc(-c3ccc(C(F)(F)F)cc3O)nn2)C1
InChIInChI=1S/C17H19F3N4O/c1-24-8-2-3-12(10-24)21-16-7-6-14(22-23-16)13-5-4-11(9-15(13)25)17(18,19)20/h4-7,9,12,25H,2-3,8,10H2,1H3,(H,21,23)/t12-/m1/s1
InChIKeyCDQFNDRUBJQABO-GFCCVEGCSA-N
XLogP3.37
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.37
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
US11208399, Example 53
CID 155284733
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
Nvs-SM2
CID 136598218
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 172675458) is 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2ccc(-c3ccc(C(F)(F)F)cc3O)nn2)C1.
What is the InChIKey of 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is CDQFNDRUBJQABO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-24-8-2-3-12(10-24)21-16-7-6-14(22-23-16)13-5-4-11(9-15(13)25)17(18,19)20/h4-7,9,12,25H,2-3,8,10H2,1H3,(H,21,23)/t12-/m1/s1.
What are the key properties of 2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 352.36 g/mol, XLogP of 3.37, 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]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 172675458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).