2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol

C19H19F3N4O3 — CID 171830854

IUPAC2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol
SMILESNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.OCC1(O)CCC1
InChIInChI=1S/C14H9F3N4O.C5H10O2/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;6-4-5(7)2-1-3-5/h1-6,22H,(H2,18,21);6-7H,1-4H2
InChIKeyDJWILJLLHJKTRP-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.89
Rot. Bonds2

About 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol

2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol (PubChem CID 171830854) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol
PubChem CID171830854
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol
SMILESNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.OCC1(O)CCC1
InChIInChI=1S/C14H9F3N4O.C5H10O2/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;6-4-5(7)2-1-3-5/h1-6,22H,(H2,18,21);6-7H,1-4H2
InChIKeyDJWILJLLHJKTRP-UHFFFAOYSA-N
XLogP2.89
TPSA125.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol 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-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol?
The IUPAC name of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol (CID 171830854) is 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol.
What is the SMILES notation for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol?
The canonical SMILES for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol is Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.OCC1(O)CCC1.
What is the InChIKey of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol?
The InChIKey is DJWILJLLHJKTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O.C5H10O2/c15-14(16,17)7-1-2-9(11(22)5-7)12-8-3-4-19-6-10(8)13(18)21-20-12;6-4-5(7)2-1-3-5/h1-6,22H,(H2,18,21);6-7H,1-4H2.
What are the key properties of 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol?
2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol has a molecular weight of 408.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethyl)phenol;1-(hydroxymethyl)cyclobutan-1-ol is sourced from PubChem (CID 171830854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).