2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol

C19H21F3N6O — CID 166518686

IUPAC2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncn(C)c23)C1
InChIInChI=1S/C19H21F3N6O/c1-27-7-3-4-12(9-27)24-18-17-16(23-10-28(17)2)15(25-26-18)13-6-5-11(8-14(13)29)19(20,21)22/h5-6,8,10,12,29H,3-4,7,9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyZZWABJPPWVEXTJ-GFCCVEGCSA-N
MW406.41 g/mol
LogP3.26
Rot. Bonds3

About 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol

2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol (PubChem CID 166518686) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
PubChem CID166518686
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncn(C)c23)C1
InChIInChI=1S/C19H21F3N6O/c1-27-7-3-4-12(9-27)24-18-17-16(23-10-28(17)2)15(25-26-18)13-6-5-11(8-14(13)29)19(20,21)22/h5-6,8,10,12,29H,3-4,7,9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyZZWABJPPWVEXTJ-GFCCVEGCSA-N
XLogP3.26
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol (CID 166518686) is 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ncn(C)c23)C1.
What is the InChIKey of 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The InChIKey is ZZWABJPPWVEXTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-27-7-3-4-12(9-27)24-18-17-16(23-10-28(17)2)15(25-26-18)13-6-5-11(8-14(13)29)19(20,21)22/h5-6,8,10,12,29H,3-4,7,9H2,1-2H3,(H,24,26)/t12-/m1/s1.
What are the key properties of 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol has a molecular weight of 406.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166518686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).