2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C22H26FN7O2 — CID 43957575

IUPAC2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2ccc(NCCCN3CCCCC3=O)nn12)c1ccccc1F
InChIInChI=1S/C22H26FN7O2/c23-17-7-2-1-6-16(17)22(32)25-13-11-20-27-26-19-10-9-18(28-30(19)20)24-12-5-15-29-14-4-3-8-21(29)31/h1-2,6-7,9-10H,3-5,8,11-15H2,(H,24,28)(H,25,32)
InChIKeyBGWYQDBHHLWOSZ-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.05
Rot. Bonds9

About 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 43957575) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID43957575
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(NCCc1nnc2ccc(NCCCN3CCCCC3=O)nn12)c1ccccc1F
InChIInChI=1S/C22H26FN7O2/c23-17-7-2-1-6-16(17)22(32)25-13-11-20-27-26-19-10-9-18(28-30(19)20)24-12-5-15-29-14-4-3-8-21(29)31/h1-2,6-7,9-10H,3-5,8,11-15H2,(H,24,28)(H,25,32)
InChIKeyBGWYQDBHHLWOSZ-UHFFFAOYSA-N
XLogP2.05
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[3-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]pyrrolidin-2-one
CID 20957487
2-fluoro-N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957783
N-[2-[6-(ethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-fluorobenzamide
CID 43957796
3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 20957504
ethyl 2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]propanoate
CID 20957506
N-(3,5-dimethoxyphenyl)-3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20957483
methyl 3-methyl-2-[3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]butanoate
CID 20957511
2-fluoro-N-[2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957831
N-[2-[6-(butylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 7207669
3-fluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957676
4-chloro-2-fluoro-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 46521635
1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8727937

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 43957575) is 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(NCCc1nnc2ccc(NCCCN3CCCCC3=O)nn12)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is BGWYQDBHHLWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c23-17-7-2-1-6-16(17)22(32)25-13-11-20-27-26-19-10-9-18(28-30(19)20)24-12-5-15-29-14-4-3-8-21(29)31/h1-2,6-7,9-10H,3-5,8,11-15H2,(H,24,28)(H,25,32).
What are the key properties of 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 439.50 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[6-[3-(2-oxopiperidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 43957575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).