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

C26H31FN2O4 — CID 67920882

IUPAC(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)nn2c(C(C)C)ccc12
InChIInChI=1S/C26H31FN2O4/c1-15(2)22-11-12-23-25(16(3)4)21(10-9-19(30)13-20(31)14-24(32)33)26(28-29(22)23)17-5-7-18(27)8-6-17/h5-12,15-16,19-20,30-31H,13-14H2,1-4H3,(H,32,33)/b10-9+
InChIKeyOZPDAYOVVZAYFA-MDZDMXLPSA-N
MW454.54 g/mol
LogP4.99
Rot. Bonds9

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

(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 67920882) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is (E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID67920882
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)nn2c(C(C)C)ccc12
InChIInChI=1S/C26H31FN2O4/c1-15(2)22-11-12-23-25(16(3)4)21(10-9-19(30)13-20(31)14-24(32)33)26(28-29(22)23)17-5-7-18(27)8-6-17/h5-12,15-16,19-20,30-31H,13-14H2,1-4H3,(H,32,33)/b10-9+
InChIKeyOZPDAYOVVZAYFA-MDZDMXLPSA-N
XLogP4.99
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (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) is (E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)nn2c(C(C)C)ccc12.
What is the InChIKey of (E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is OZPDAYOVVZAYFA-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-15(2)22-11-12-23-25(16(3)4)21(10-9-19(30)13-20(31)14-24(32)33)26(28-29(22)23)17-5-7-18(27)8-6-17/h5-12,15-16,19-20,30-31H,13-14H2,1-4H3,(H,32,33)/b10-9+.
What are the key properties of (E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[2-(4-fluorophenyl)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 454.54 g/mol, XLogP of 4.99, 9 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)-4,7-di(propan-2-yl)pyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 67920882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).