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

C21H19F3N4O2 — CID 171104216

IUPAC2-[8-[(5S)-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(N2CC[C@@]3(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/t20-/m0/s1
InChIKeyUXJBAFDMRWCSSM-FQEVSTJZSA-N
MW416.40 g/mol
LogP4.18
Rot. Bonds2

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

2-[8-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (PubChem CID 171104216) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[8-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[8-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
PubChem CID171104216
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[8-[(5S)-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(N2CC[C@@]3(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/t20-/m0/s1
InChIKeyUXJBAFDMRWCSSM-FQEVSTJZSA-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-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

(S)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163233856
5-(5-(3,3-Dimethylmorpholino)-1H-pyrazolo[3,4-c]pyridine-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233876
2-Fluoro-5-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163234059
5-(5-(7-Oxa-4-azaspiro[2.5]octan-4-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163234242
2-Fluoro-5-(5-morpholino-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163234310
(R)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163234335
3-(1,1-Difluoroethyl)-2-fluoro-5-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-pyrazolo[3,4-c]pyridin-1-yl)phenol
CID 163234501
US11970463, Example 45
CID 166456028
US11970463, Example 89
CID 166456070
US11970463, Example 79
CID 166456129
US11970463, Example 82
CID 166456137
US11970463, Example 88
CID 166456146

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(5S)-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-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol (CID 171104216) is 2-[8-[(5S)-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-[(5S)-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-[(5S)-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(N2CC[C@@]3(CCCO3)C2)c2ncccc12.
What is the InChIKey of 2-[8-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
The InChIKey is UXJBAFDMRWCSSM-FQEVSTJZSA-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/t20-/m0/s1.
What are the key properties of 2-[8-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol?
2-[8-[(5S)-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-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171104216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).