2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol

C21H19F3N4O2 — CID 174225654

IUPAC2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N2CCC3(CCCO3)C2)c2ncccc12
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)13-4-5-14(16(29)11-13)17-15-3-1-8-25-18(15)19(27-26-17)28-9-7-20(12-28)6-2-10-30-20/h1,3-5,8,11,29H,2,6-7,9-10,12H2
InChIKeyUXJBAFDMRWCSSM-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.18
Rot. Bonds2

About 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol

2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (PubChem CID 174225654) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
PubChem CID174225654
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N2CCC3(CCCO3)C2)c2ncccc12
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)13-4-5-14(16(29)11-13)17-15-3-1-8-25-18(15)19(27-26-17)28-9-7-20(12-28)6-2-10-30-20/h1,3-5,8,11,29H,2,6-7,9-10,12H2
InChIKeyUXJBAFDMRWCSSM-UHFFFAOYSA-N
XLogP4.18
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)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-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (CID 174225654) is 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N2CCC3(CCCO3)C2)c2ncccc12.
What is the InChIKey of 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The InChIKey is UXJBAFDMRWCSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)13-4-5-14(16(29)11-13)17-15-3-1-8-25-18(15)19(27-26-17)28-9-7-20(12-28)6-2-10-30-20/h1,3-5,8,11,29H,2,6-7,9-10,12H2.
What are the key properties of 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol has a molecular weight of 416.40 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 174225654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).