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

C17H19F3N4O — CID 155284748

IUPAC3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCN(C)C2)nn1
InChIInChI=1S/C17H19F3N4O/c1-10-7-11(17(18,19)20)8-14(25)16(10)13-3-4-15(23-22-13)21-12-5-6-24(2)9-12/h3-4,7-8,12,25H,5-6,9H2,1-2H3,(H,21,23)/t12-/m1/s1
InChIKeyXBXVPCUKELQKPJ-GFCCVEGCSA-N
MW352.36 g/mol
LogP3.29
Rot. Bonds3

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

3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284748) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284748
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCN(C)C2)nn1
InChIInChI=1S/C17H19F3N4O/c1-10-7-11(17(18,19)20)8-14(25)16(10)13-3-4-15(23-22-13)21-12-5-6-24(2)9-12/h3-4,7-8,12,25H,5-6,9H2,1-2H3,(H,21,23)/t12-/m1/s1
InChIKeyXBXVPCUKELQKPJ-GFCCVEGCSA-N
XLogP3.29
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 ≤ 53.29
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
US11208399, Example 4
CID 155284580
US11208399, Example 47
CID 155284633
US11208399, Example 12
CID 155284666
US11208399, Example 6
CID 155284686
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
US11208399, Example 36
CID 155284703
US11208399, Example 74
CID 155284717

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284748) is 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCN(C)C2)nn1.
What is the InChIKey of 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is XBXVPCUKELQKPJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-10-7-11(17(18,19)20)8-14(25)16(10)13-3-4-15(23-22-13)21-12-5-6-24(2)9-12/h3-4,7-8,12,25H,5-6,9H2,1-2H3,(H,21,23)/t12-/m1/s1.
What are the key properties of 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 352.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).