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

C26H27FN2O4 — CID 67920856

IUPAC(E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESC=CCc1ccc2c(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C26H27FN2O4/c1-4-5-19-10-13-23-25(16(2)3)22(12-11-20(30)14-21(31)15-24(32)33)26(28-29(19)23)17-6-8-18(27)9-7-17/h4,6-13,16,20,30H,1,5,14-15H2,2-3H3,(H,32,33)/b12-11+
InChIKeyJEVJSARRCZWECU-VAWYXSNFSA-N
MW450.51 g/mol
LogP4.80
Rot. Bonds10

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

(E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 67920856) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID67920856
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESC=CCc1ccc2c(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C26H27FN2O4/c1-4-5-19-10-13-23-25(16(2)3)22(12-11-20(30)14-21(31)15-24(32)33)26(28-29(19)23)17-6-8-18(27)9-7-17/h4,6-13,16,20,30H,1,5,14-15H2,2-3H3,(H,32,33)/b12-11+
InChIKeyJEVJSARRCZWECU-VAWYXSNFSA-N
XLogP4.80
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (CID 67920856) is (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is C=CCc1ccc2c(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c(-c3ccc(F)cc3)nn12.
What is the InChIKey of (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is JEVJSARRCZWECU-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-4-5-19-10-13-23-25(16(2)3)22(12-11-20(30)14-21(31)15-24(32)33)26(28-29(19)23)17-6-8-18(27)9-7-17/h4,6-13,16,20,30H,1,5,14-15H2,2-3H3,(H,32,33)/b12-11+.
What are the key properties of (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
(E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 450.51 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 67920856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).