6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine

C28H32FN5O2 — CID 58669728

IUPAC6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(F)cc5)CC4)c3c2C)c(OC)c1
InChIInChI=1S/C28H32FN5O2/c1-6-36-23-11-12-24(25(17-23)35-5)34-19(3)26-18(2)30-31-28(27(26)20(34)4)33-15-13-32(14-16-33)22-9-7-21(29)8-10-22/h7-12,17H,6,13-16H2,1-5H3
InChIKeyQGEADZGJBFMDLK-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.22
Rot. Bonds6

About 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine

6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (PubChem CID 58669728) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.

Molecular Properties

Compound Name6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
PubChem CID58669728
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(F)cc5)CC4)c3c2C)c(OC)c1
InChIInChI=1S/C28H32FN5O2/c1-6-36-23-11-12-24(25(17-23)35-5)34-19(3)26-18(2)30-31-28(27(26)20(34)4)33-15-13-32(14-16-33)22-9-7-21(29)8-10-22/h7-12,17H,6,13-16H2,1-5H3
InChIKeyQGEADZGJBFMDLK-UHFFFAOYSA-N
XLogP5.22
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine (CID 58669728) is 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine.
What is the SMILES notation for 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The canonical SMILES for 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is CCOc1ccc(-n2c(C)c3c(C)nnc(N4CCN(c5ccc(F)cc5)CC4)c3c2C)c(OC)c1.
What is the InChIKey of 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
The InChIKey is QGEADZGJBFMDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-6-36-23-11-12-24(25(17-23)35-5)34-19(3)26-18(2)30-31-28(27(26)20(34)4)33-15-13-32(14-16-33)22-9-7-21(29)8-10-22/h7-12,17H,6,13-16H2,1-5H3.
What are the key properties of 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine?
6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine has a molecular weight of 489.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2-methoxyphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazine is sourced from PubChem (CID 58669728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).