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

C24H18F4N4O2 — CID 134374672

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

(1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 134374672) has the molecular formula C24H18F4N4O2 and a molecular weight of 470.43 g/mol. Its IUPAC name is (1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: (1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• PubChem CID: 134374672
• Molecular Formula: C24H18F4N4O2
• Molecular Weight: 470.43 g/mol
• Exact Mass: 470.14
• IUPAC Name: (1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• SMILES: FC(F)Oc1ccccc1[C@H]1C[C@H](F)c2nc3ccc(-c4cnc(C5(F)COC5)nc4)cc3n21
• InChI: InChI=1S/C24H18F4N4O2/c25-16-8-18(15-3-1-2-4-20(15)34-23(26)27)32-19-7-13(5-6-17(19)31-21(16)32)14-9-29-22(30-10-14)24(28)11-33-12-24/h1-7,9-10,16,18,23H,8,11-12H2/t16-,18+/m0/s1
• InChIKey: ZIILORBOJHSJDU-FUHWJXTLSA-N
• XLogP: 5.29
• TPSA: 62.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.43
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 134374672) is (1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

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

The canonical SMILES for (1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is FC(F)Oc1ccccc1[C@H]1C[C@H](F)c2nc3ccc(-c4cnc(C5(F)COC5)nc4)cc3n21.

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

The InChIKey is ZIILORBOJHSJDU-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H18F4N4O2/c25-16-8-18(15-3-1-2-4-20(15)34-23(26)27)32-19-7-13(5-6-17(19)31-21(16)32)14-9-29-22(30-10-14)24(28)11-33-12-24/h1-7,9-10,16,18,23H,8,11-12H2/t16-,18+/m0/s1.

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

(1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 470.43 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-1-[2-(difluoromethoxy)phenyl]-3-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 134374672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).