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

C23H22F2N2O4 — CID 67921011

IUPAC(E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)c1c(/C=C/C(O)CC(=O)CC(=O)O)c(-c2ccc(F)c(F)c2)nn2cccc12
InChIInChI=1S/C23H22F2N2O4/c1-13(2)22-17(7-6-15(28)11-16(29)12-21(30)31)23(26-27-9-3-4-20(22)27)14-5-8-18(24)19(25)10-14/h3-10,13,15,28H,11-12H2,1-2H3,(H,30,31)/b7-6+
InChIKeyROVTYBYKDACHSQ-VOTSOKGWSA-N
MW428.44 g/mol
LogP4.21
Rot. Bonds8

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

(E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 67921011) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is (E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID67921011
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name(E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)c1c(/C=C/C(O)CC(=O)CC(=O)O)c(-c2ccc(F)c(F)c2)nn2cccc12
InChIInChI=1S/C23H22F2N2O4/c1-13(2)22-17(7-6-15(28)11-16(29)12-21(30)31)23(26-27-9-3-4-20(22)27)14-5-8-18(24)19(25)10-14/h3-10,13,15,28H,11-12H2,1-2H3,(H,30,31)/b7-6+
InChIKeyROVTYBYKDACHSQ-VOTSOKGWSA-N
XLogP4.21
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.21
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 (E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of (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) is (E)-7-[2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for (E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is CC(C)c1c(/C=C/C(O)CC(=O)CC(=O)O)c(-c2ccc(F)c(F)c2)nn2cccc12.
What is the InChIKey of (E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is ROVTYBYKDACHSQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-13(2)22-17(7-6-15(28)11-16(29)12-21(30)31)23(26-27-9-3-4-20(22)27)14-5-8-18(24)19(25)10-14/h3-10,13,15,28H,11-12H2,1-2H3,(H,30,31)/b7-6+.
What are the key properties of (E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
(E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(3,4-difluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 67921011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).