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

C18H21F3N4O — CID 155284867

IUPAC2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCCN(C)C1
InChIInChI=1S/C18H21F3N4O/c1-11-8-15(14-6-5-12(9-16(14)26)18(19,20)21)23-24-17(11)22-13-4-3-7-25(2)10-13/h5-6,8-9,13,26H,3-4,7,10H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyFYXCDINGENMJTM-CYBMUJFWSA-N
MW366.39 g/mol
LogP3.68
Rot. Bonds3

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

2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284867) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284867
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCCN(C)C1
InChIInChI=1S/C18H21F3N4O/c1-11-8-15(14-6-5-12(9-16(14)26)18(19,20)21)23-24-17(11)22-13-4-3-7-25(2)10-13/h5-6,8-9,13,26H,3-4,7,10H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyFYXCDINGENMJTM-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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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-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284867) is 2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(-c2ccc(C(F)(F)F)cc2O)nnc1N[C@@H]1CCCN(C)C1.
What is the InChIKey of 2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is FYXCDINGENMJTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-11-8-15(14-6-5-12(9-16(14)26)18(19,20)21)23-24-17(11)22-13-4-3-7-25(2)10-13/h5-6,8-9,13,26H,3-4,7,10H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of 2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[5-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-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).