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

C18H21F3N4O — CID 155284572

IUPAC5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)cc2C(F)(F)F)c(O)c1
InChIInChI=1S/C18H21F3N4O/c1-11-5-6-13(15(26)8-11)17-14(18(19,20)21)9-16(23-24-17)22-12-4-3-7-25(2)10-12/h5-6,8-9,12,26H,3-4,7,10H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyLIWXLWFNJBYNIY-GFCCVEGCSA-N
MW366.39 g/mol
LogP3.68
Rot. Bonds3

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

5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol (PubChem CID 155284572) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
PubChem CID155284572
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)cc2C(F)(F)F)c(O)c1
InChIInChI=1S/C18H21F3N4O/c1-11-5-6-13(15(26)8-11)17-14(18(19,20)21)9-16(23-24-17)22-12-4-3-7-25(2)10-12/h5-6,8-9,12,26H,3-4,7,10H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyLIWXLWFNJBYNIY-GFCCVEGCSA-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

(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
Moxiraprine
CID 71258
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 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The IUPAC name of 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol (CID 155284572) is 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol.
What is the SMILES notation for 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The canonical SMILES for 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol is Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)cc2C(F)(F)F)c(O)c1.
What is the InChIKey of 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
The InChIKey is LIWXLWFNJBYNIY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-11-5-6-13(15(26)8-11)17-14(18(19,20)21)9-16(23-24-17)22-12-4-3-7-25(2)10-12/h5-6,8-9,12,26H,3-4,7,10H2,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol?
5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]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 5-methyl-2-[6-[[(3R)-1-methylpiperidin-3-yl]amino]-4-(trifluoromethyl)pyridazin-3-yl]phenol is sourced from PubChem (CID 155284572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).