2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol

C20H20F3N5O — CID 166518667

IUPAC2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIInChI=1S/C20H20F3N5O/c1-28-9-3-4-13(11-28)25-19-18-15(5-2-8-24-18)17(26-27-19)14-7-6-12(10-16(14)29)20(21,22)23/h2,5-8,10,13,29H,3-4,9,11H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeyUMSVVSTYLSAPLD-CYBMUJFWSA-N
MW403.41 g/mol
LogP3.92
Rot. Bonds3

About 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol

2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (PubChem CID 166518667) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
PubChem CID166518667
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIInChI=1S/C20H20F3N5O/c1-28-9-3-4-13(11-28)25-19-18-15(5-2-8-24-18)17(26-27-19)14-7-6-12(10-16(14)29)20(21,22)23/h2,5-8,10,13,29H,3-4,9,11H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeyUMSVVSTYLSAPLD-CYBMUJFWSA-N
XLogP3.92
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (CID 166518667) is 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1.
What is the InChIKey of 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The InChIKey is UMSVVSTYLSAPLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-28-9-3-4-13(11-28)25-19-18-15(5-2-8-24-18)17(26-27-19)14-7-6-12(10-16(14)29)20(21,22)23/h2,5-8,10,13,29H,3-4,9,11H2,1H3,(H,25,27)/t13-/m1/s1.
What are the key properties of 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol has a molecular weight of 403.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166518667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).