3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

C22H25FN6O3 — CID 20957185

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)NCc1ccc(F)cc1
InChIInChI=1S/C22H25FN6O3/c23-17-3-1-16(2-4-17)15-24-21(30)8-7-19-26-25-18-5-6-20(27-29(18)19)28-11-9-22(10-12-28)31-13-14-32-22/h1-6H,7-15H2,(H,24,30)
InChIKeyPNANIERHCFAVPM-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.86
Rot. Bonds6

About 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 20957185) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID20957185
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)NCc1ccc(F)cc1
InChIInChI=1S/C22H25FN6O3/c23-17-3-1-16(2-4-17)15-24-21(30)8-7-19-26-25-18-5-6-20(27-29(18)19)28-11-9-22(10-12-28)31-13-14-32-22/h1-6H,7-15H2,(H,24,30)
InChIKeyPNANIERHCFAVPM-UHFFFAOYSA-N
XLogP1.86
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide with MolForge

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Related Compounds

8-{3-[3-(4-Fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoyl}-1,4-dioxa-8-azaspiro[4.5]decane
CID 3238424
8-[3-(5,7-Dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 3241529
Ethyl 4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]piperidine-1-carboxylate
CID 5307246
N-(3,4-difluorophenyl)-3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903727
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclopentylpropanamide
CID 20956892
3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-cyclohexylpropanamide
CID 20956911
N-(4-Acetylphenyl)-3-(6-{1,4-dioxa-8-azaspiro[4.5]decan-8-YL}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)propanamide
CID 20957216
3-(6-{1,4-Dioxa-8-azaspiro[4.5]decan-8-YL}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide
CID 20957247
3-(6-{1,4-Dioxa-8-azaspiro[4.5]decan-8-YL}-[1,2,4]triazolo[4,3-B]pyridazin-3-YL)-N-(4-ethylphenyl)propanamide
CID 20957251
2-fluoro-N-[2-[6-(3-morpholin-4-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 20901113
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
CID 20957195
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-methyl-2-pyridinyl)propanamide
CID 20957235

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 20957185) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)NCc1ccc(F)cc1.
What is the InChIKey of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is PNANIERHCFAVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c23-17-3-1-16(2-4-17)15-24-21(30)8-7-19-26-25-18-5-6-20(27-29(18)19)28-11-9-22(10-12-28)31-13-14-32-22/h1-6H,7-15H2,(H,24,30).
What are the key properties of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 440.48 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 20957185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).