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

C34H38F6N8O2 — CID 155319514

IUPAC3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCN(C)C2)nn1.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCN(C)C2)nn1
InChIInChI=1S/2C17H19F3N4O/c2*1-10-7-11(17(18,19)20)8-14(25)16(10)13-3-4-15(23-22-13)21-12-5-6-24(2)9-12/h2*3-4,7-8,12,25H,5-6,9H2,1-2H3,(H,21,23)
InChIKeyUHQIUIVJIPITAT-UHFFFAOYSA-N
MW704.72 g/mol
LogP6.58
Rot. Bonds6

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

3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155319514) has the molecular formula C34H38F6N8O2 and a molecular weight of 704.72 g/mol. Its IUPAC name is 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155319514
Molecular FormulaC34H38F6N8O2
Molecular Weight704.72 g/mol
Exact Mass704.30
IUPAC Name3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCN(C)C2)nn1.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCN(C)C2)nn1
InChIInChI=1S/2C17H19F3N4O/c2*1-10-7-11(17(18,19)20)8-14(25)16(10)13-3-4-15(23-22-13)21-12-5-6-24(2)9-12/h2*3-4,7-8,12,25H,5-6,9H2,1-2H3,(H,21,23)
InChIKeyUHQIUIVJIPITAT-UHFFFAOYSA-N
XLogP6.58
TPSA122.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.72
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155319514) is 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCN(C)C2)nn1.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCN(C)C2)nn1.
What is the InChIKey of 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is UHQIUIVJIPITAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19F3N4O/c2*1-10-7-11(17(18,19)20)8-14(25)16(10)13-3-4-15(23-22-13)21-12-5-6-24(2)9-12/h2*3-4,7-8,12,25H,5-6,9H2,1-2H3,(H,21,23).
What are the key properties of 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 704.72 g/mol, XLogP of 6.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155319514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).