1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone

C20H20FN6OP — CID 144993090

IUPAC1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(CC(P)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1
InChIInChI=1S/C20H20FN6OP/c1-12(28)19-11-27(26-24-19)10-15(29)7-6-14-8-13-9-18(22-20(13)25-23-14)16-4-2-3-5-17(16)21/h2-5,8-9,11,15H,6-7,10,29H2,1H3,(H,22,25)
InChIKeyHAPRPWFQBPRUKD-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.43
Rot. Bonds7

About 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone

1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone (PubChem CID 144993090) has the molecular formula C20H20FN6OP and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone
PubChem CID144993090
Molecular FormulaC20H20FN6OP
Molecular Weight410.39 g/mol
Exact Mass410.14
IUPAC Name1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone
SMILESCC(=O)c1cn(CC(P)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1
InChIInChI=1S/C20H20FN6OP/c1-12(28)19-11-27(26-24-19)10-15(29)7-6-14-8-13-9-18(22-20(13)25-23-14)16-4-2-3-5-17(16)21/h2-5,8-9,11,15H,6-7,10,29H2,1H3,(H,22,25)
InChIKeyHAPRPWFQBPRUKD-UHFFFAOYSA-N
XLogP3.43
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone (CID 144993090) is 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone is CC(=O)c1cn(CC(P)CCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1.
What is the InChIKey of 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone?
The InChIKey is HAPRPWFQBPRUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN6OP/c1-12(28)19-11-27(26-24-19)10-15(29)7-6-14-8-13-9-18(22-20(13)25-23-14)16-4-2-3-5-17(16)21/h2-5,8-9,11,15H,6-7,10,29H2,1H3,(H,22,25).
What are the key properties of 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone?
1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone has a molecular weight of 410.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2-phosphanylbutyl]triazol-4-yl]ethanone is sourced from PubChem (CID 144993090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).