7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid

C23H23FN2O4 — CID 67920775

IUPAC7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)c1c(C=CC(O)CC(=O)CC(=O)O)c(-c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C23H23FN2O4/c1-14(2)22-19(10-9-17(27)12-18(28)13-21(29)30)23(15-5-7-16(24)8-6-15)25-26-11-3-4-20(22)26/h3-11,14,17,27H,12-13H2,1-2H3,(H,29,30)
InChIKeyGZUSBDKNQGHSMW-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.07
Rot. Bonds8

About 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid

7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 67920775) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID67920775
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)c1c(C=CC(O)CC(=O)CC(=O)O)c(-c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C23H23FN2O4/c1-14(2)22-19(10-9-17(27)12-18(28)13-21(29)30)23(15-5-7-16(24)8-6-15)25-26-11-3-4-20(22)26/h3-11,14,17,27H,12-13H2,1-2H3,(H,29,30)
InChIKeyGZUSBDKNQGHSMW-UHFFFAOYSA-N
XLogP4.07
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (CID 67920775) is 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is CC(C)c1c(C=CC(O)CC(=O)CC(=O)O)c(-c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is GZUSBDKNQGHSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-14(2)22-19(10-9-17(27)12-18(28)13-21(29)30)23(15-5-7-16(24)8-6-15)25-26-11-3-4-20(22)26/h3-11,14,17,27H,12-13H2,1-2H3,(H,29,30).
What are the key properties of 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 410.45 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 67920775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).