6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine

C28H28FN7 — CID 67016766

About 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine

6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine (PubChem CID 67016766) has the molecular formula C28H28FN7 and a molecular weight of 481.58 g/mol. Its IUPAC name is 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine.

Molecular Properties

• Compound Name: 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine
• PubChem CID: 67016766
• Molecular Formula: C28H28FN7
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.24
• IUPAC Name: 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine
• SMILES: Cc1cc(N2C[C@H]3CCCN(C)[C@H]3C2)nn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc12
• InChI: InChI=1S/C28H28FN7/c1-17-14-24(35-15-19-4-3-13-34(2)23(19)16-35)33-36-26(21-9-11-30-27-22(21)10-12-31-27)25(32-28(17)36)18-5-7-20(29)8-6-18/h5-12,14,19,23H,3-4,13,15-16H2,1-2H3,(H,30,31)/t19-,23+/m1/s1
• InChIKey: XWNMOLQVBLTAJA-XXBNENTESA-N
• XLogP: 4.92
• TPSA: 65.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine?

The IUPAC name of 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine (CID 67016766) is 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine.

What is the SMILES notation for 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine?

The canonical SMILES for 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine is Cc1cc(N2C[C@H]3CCCN(C)[C@H]3C2)nn2c(-c3ccnc4[nH]ccc34)c(-c3ccc(F)cc3)nc12.

What is the InChIKey of 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine?

The InChIKey is XWNMOLQVBLTAJA-XXBNENTESA-N. The full InChI is InChI=1S/C28H28FN7/c1-17-14-24(35-15-19-4-3-13-34(2)23(19)16-35)33-36-26(21-9-11-30-27-22(21)10-12-31-27)25(32-28(17)36)18-5-7-20(29)8-6-18/h5-12,14,19,23H,3-4,13,15-16H2,1-2H3,(H,30,31)/t19-,23+/m1/s1.

What are the key properties of 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine?

6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine has a molecular weight of 481.58 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2-(4-fluorophenyl)-8-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 67016766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).