(3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C24H17F5N4O2 — CID 122619879

About (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 122619879) has the molecular formula C24H17F5N4O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• PubChem CID: 122619879
• Molecular Formula: C24H17F5N4O2
• Molecular Weight: 488.42 g/mol
• Exact Mass: 488.13
• IUPAC Name: (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• SMILES: Fc1cc2nc3n(c2cc1-c1cnc(C2(F)COC2)nc1)C(c1ccccc1OC(F)F)C[C@H]3F
• InChI: InChI=1S/C24H17F5N4O2/c25-15-6-17-19(5-14(15)12-8-30-22(31-9-12)24(29)10-34-11-24)33-18(7-16(26)21(33)32-17)13-3-1-2-4-20(13)35-23(27)28/h1-6,8-9,16,18,23H,7,10-11H2/t16-,18?/m1/s1
• InChIKey: ZIHYFXUEXGZHIX-PYUWXLGESA-N
• XLogP: 5.43
• TPSA: 62.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The IUPAC name of (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 122619879) is (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

What is the SMILES notation for (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The canonical SMILES for (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is Fc1cc2nc3n(c2cc1-c1cnc(C2(F)COC2)nc1)C(c1ccccc1OC(F)F)C[C@H]3F.

What is the InChIKey of (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The InChIKey is ZIHYFXUEXGZHIX-PYUWXLGESA-N. The full InChI is InChI=1S/C24H17F5N4O2/c25-15-6-17-19(5-14(15)12-8-30-22(31-9-12)24(29)10-34-11-24)33-18(7-16(26)21(33)32-17)13-3-1-2-4-20(13)35-23(27)28/h1-6,8-9,16,18,23H,7,10-11H2/t16-,18?/m1/s1.

What are the key properties of (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

(3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 488.42 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 122619879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).