5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole

C25H26F2N6O — CID 165179600

About 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole

5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole (PubChem CID 165179600) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole.

Molecular Properties

• Compound Name: 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
• PubChem CID: 165179600
• Molecular Formula: C25H26F2N6O
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.21
• IUPAC Name: 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
• SMILES: CC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C3CCN(C)C3)C4)c2c1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C25H26F2N6O/c1-14(15-7-16(26)9-17(27)8-15)34-19-3-4-21-20(10-19)24(31-30-21)25-28-22-12-33(13-23(22)29-25)18-5-6-32(2)11-18/h3-4,7-10,14,18H,5-6,11-13H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: RQKSSYXAAUXNDP-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 73.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?

The IUPAC name of 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole (CID 165179600) is 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole.

What is the SMILES notation for 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?

The canonical SMILES for 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole is CC(Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C3CCN(C)C3)C4)c2c1)c1cc(F)cc(F)c1.

What is the InChIKey of 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?

The InChIKey is RQKSSYXAAUXNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c1-14(15-7-16(26)9-17(27)8-15)34-19-3-4-21-20(10-19)24(31-30-21)25-28-22-12-33(13-23(22)29-25)18-5-6-32(2)11-18/h3-4,7-10,14,18H,5-6,11-13H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?

5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole has a molecular weight of 464.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-difluorophenyl)ethoxy]-3-[5-(1-methylpyrrolidin-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole is sourced from PubChem (CID 165179600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).