4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol

C31H34F2N4O2 — CID 142851879

About 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol

4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol (PubChem CID 142851879) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol
• PubChem CID: 142851879
• Molecular Formula: C31H34F2N4O2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.26
• IUPAC Name: 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol
• SMILES: C=CC(F)(F)c1cccc(C2(O)CCN(c3nnc(C)c4c(C)n(-c5ccc(OCC)cc5)c(C)c34)CC2)c1
• InChI: InChI=1S/C31H34F2N4O2/c1-6-31(32,33)24-10-8-9-23(19-24)30(38)15-17-36(18-16-30)29-28-22(5)37(21(4)27(28)20(3)34-35-29)25-11-13-26(14-12-25)39-7-2/h6,8-14,19,38H,1,7,15-18H2,2-5H3
• InChIKey: QLJGBMBNNRMJAN-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol?

The IUPAC name of 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol (CID 142851879) is 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol.

What is the SMILES notation for 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol?

The canonical SMILES for 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol is C=CC(F)(F)c1cccc(C2(O)CCN(c3nnc(C)c4c(C)n(-c5ccc(OCC)cc5)c(C)c34)CC2)c1.

What is the InChIKey of 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol?

The InChIKey is QLJGBMBNNRMJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-6-31(32,33)24-10-8-9-23(19-24)30(38)15-17-36(18-16-30)29-28-22(5)37(21(4)27(28)20(3)34-35-29)25-11-13-26(14-12-25)39-7-2/h6,8-14,19,38H,1,7,15-18H2,2-5H3.

What are the key properties of 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol?

4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol has a molecular weight of 532.64 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1,1-difluoroprop-2-enyl)phenyl]-1-[6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]piperidin-4-ol is sourced from PubChem (CID 142851879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).