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

C24H25FN2O4S — CID 67921030

IUPAC(E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCSc1ccc2c(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C24H25FN2O4S/c1-14(2)23-19(9-8-17(28)12-18(29)13-22(30)31)24(15-4-6-16(25)7-5-15)26-27-20(23)10-11-21(27)32-3/h4-11,14,17,28H,12-13H2,1-3H3,(H,30,31)/b9-8+
InChIKeyRGIQACZSBVENPN-CMDGGOBGSA-N
MW456.54 g/mol
LogP4.79
Rot. Bonds9

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

(E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 67921030) has the molecular formula C24H25FN2O4S and a molecular weight of 456.54 g/mol. Its IUPAC name is (E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID67921030
Molecular FormulaC24H25FN2O4S
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC Name(E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCSc1ccc2c(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C24H25FN2O4S/c1-14(2)23-19(9-8-17(28)12-18(29)13-22(30)31)24(15-4-6-16(25)7-5-15)26-27-20(23)10-11-21(27)32-3/h4-11,14,17,28H,12-13H2,1-3H3,(H,30,31)/b9-8+
InChIKeyRGIQACZSBVENPN-CMDGGOBGSA-N
XLogP4.79
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67920775
(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67920882
(E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67921011
(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67920910
2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
CID 88510440
(E)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 19900535
7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67808580
7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
CID 54501632
(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404331
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67901119
7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67923334

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of (E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (CID 67921030) is (E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for (E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is CSc1ccc2c(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)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is RGIQACZSBVENPN-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H25FN2O4S/c1-14(2)23-19(9-8-17(28)12-18(29)13-22(30)31)24(15-4-6-16(25)7-5-15)26-27-20(23)10-11-21(27)32-3/h4-11,14,17,28H,12-13H2,1-3H3,(H,30,31)/b9-8+.
What are the key properties of (E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
(E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 456.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(4-fluorophenyl)-7-methylsulfanyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 67921030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).