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

C22H25FN6O3 — CID 20957239

IUPAC3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1F
InChIInChI=1S/C22H25FN6O3/c1-15-2-3-16(14-17(15)23)24-21(30)7-6-19-26-25-18-4-5-20(27-29(18)19)28-10-8-22(9-11-28)31-12-13-32-22/h2-5,14H,6-13H2,1H3,(H,24,30)
InChIKeyQCTGCIDFJKQFBR-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.49
Rot. Bonds5

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

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)propanamide (PubChem CID 20957239) 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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)propanamide
PubChem CID20957239
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-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1F
InChIInChI=1S/C22H25FN6O3/c1-15-2-3-16(14-17(15)23)24-21(30)7-6-19-26-25-18-4-5-20(27-29(18)19)28-10-8-22(9-11-28)31-12-13-32-22/h2-5,14H,6-13H2,1H3,(H,24,30)
InChIKeyQCTGCIDFJKQFBR-UHFFFAOYSA-N
XLogP2.49
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.49
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-(3-fluoro-4-methylphenyl)propanamide with MolForge

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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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)propanamide (CID 20957239) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)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-(3-fluoro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1F.
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-(3-fluoro-4-methylphenyl)propanamide?
The InChIKey is QCTGCIDFJKQFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-15-2-3-16(14-17(15)23)24-21(30)7-6-19-26-25-18-4-5-20(27-29(18)19)28-10-8-22(9-11-28)31-12-13-32-22/h2-5,14H,6-13H2,1H3,(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-(3-fluoro-4-methylphenyl)propanamide?
3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-fluoro-4-methylphenyl)propanamide has a molecular weight of 440.48 g/mol, XLogP of 2.49, 5 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-(3-fluoro-4-methylphenyl)propanamide is sourced from PubChem (CID 20957239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).