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

C25H29FN2O4 — CID 67920910

IUPAC(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(C)n2nc(-c3ccc(F)cc3)c(/C=C/C(O)CC(O)CC(=O)O)c(C(C)C)c12
InChIInChI=1S/C25H29FN2O4/c1-14(2)23-21(10-9-19(29)12-20(30)13-22(31)32)24(17-5-7-18(26)8-6-17)27-28-16(4)11-15(3)25(23)28/h5-11,14,19-20,29-30H,12-13H2,1-4H3,(H,31,32)/b10-9+
InChIKeyGULPGCXILXONLD-MDZDMXLPSA-N
MW440.52 g/mol
LogP4.48
Rot. Bonds8

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

(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 67920910) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is (E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID67920910
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cc(C)n2nc(-c3ccc(F)cc3)c(/C=C/C(O)CC(O)CC(=O)O)c(C(C)C)c12
InChIInChI=1S/C25H29FN2O4/c1-14(2)23-21(10-9-19(29)12-20(30)13-22(31)32)24(17-5-7-18(26)8-6-17)27-28-16(4)11-15(3)25(23)28/h5-11,14,19-20,29-30H,12-13H2,1-4H3,(H,31,32)/b10-9+
InChIKeyGULPGCXILXONLD-MDZDMXLPSA-N
XLogP4.48
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57311584
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838
(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319
ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 54289817
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
(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
(3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfanyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91422552
(E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 59712151
7-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]phthalazin-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 56991074
3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
CID 173371968
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (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) is (E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid is Cc1cc(C)n2nc(-c3ccc(F)cc3)c(/C=C/C(O)CC(O)CC(=O)O)c(C(C)C)c12.
What is the InChIKey of (E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is GULPGCXILXONLD-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-14(2)23-21(10-9-19(29)12-20(30)13-22(31)32)24(17-5-7-18(26)8-6-17)27-28-16(4)11-15(3)25(23)28/h5-11,14,19-20,29-30H,12-13H2,1-4H3,(H,31,32)/b10-9+.
What are the key properties of (E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 440.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 67920910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).