2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol

C27H26FN7O — CID 67016533

About 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol

2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol (PubChem CID 67016533) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol
• PubChem CID: 67016533
• Molecular Formula: C27H26FN7O
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.22
• IUPAC Name: 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol
• SMILES: OCCN1C[C@@H]2CN(c3ccc4nc(-c5ccc(F)cc5)c(-c5ccnc6[nH]ccc56)n4n3)C[C@@H]2C1
• InChI: InChI=1S/C27H26FN7O/c28-20-3-1-17(2-4-20)25-26(21-7-9-29-27-22(21)8-10-30-27)35-23(31-25)5-6-24(32-35)34-15-18-13-33(11-12-36)14-19(18)16-34/h1-10,18-19,36H,11-16H2,(H,29,30)/t18-,19+
• InChIKey: GPMKDPGWRFCWDT-KDURUIRLSA-N
• XLogP: 3.44
• TPSA: 85.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol?

The IUPAC name of 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol (CID 67016533) is 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol.

What is the SMILES notation for 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol?

The canonical SMILES for 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol is OCCN1C[C@@H]2CN(c3ccc4nc(-c5ccc(F)cc5)c(-c5ccnc6[nH]ccc56)n4n3)C[C@@H]2C1.

What is the InChIKey of 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol?

The InChIKey is GPMKDPGWRFCWDT-KDURUIRLSA-N. The full InChI is InChI=1S/C27H26FN7O/c28-20-3-1-17(2-4-20)25-26(21-7-9-29-27-22(21)8-10-30-27)35-23(31-25)5-6-24(32-35)34-15-18-13-33(11-12-36)14-19(18)16-34/h1-10,18-19,36H,11-16H2,(H,29,30)/t18-,19+.

What are the key properties of 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol?

2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol has a molecular weight of 483.55 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanol is sourced from PubChem (CID 67016533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).