(1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

C24H18F4N4O3 — CID 118156378

About (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol

(1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (PubChem CID 118156378) has the molecular formula C24H18F4N4O3 and a molecular weight of 486.43 g/mol. Its IUPAC name is (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.

Molecular Properties

• Compound Name: (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
• PubChem CID: 118156378
• Molecular Formula: C24H18F4N4O3
• Molecular Weight: 486.43 g/mol
• Exact Mass: 486.13
• IUPAC Name: (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
• SMILES: OC1C[C@H](c2ccccc2OC(F)F)n2c1nc1ccc(-c3cnc(C4(F)COC4)nc3)c(F)c12
• InChI: InChI=1S/C24H18F4N4O3/c25-19-13(12-8-29-22(30-9-12)24(28)10-34-11-24)5-6-15-20(19)32-16(7-17(33)21(32)31-15)14-3-1-2-4-18(14)35-23(26)27/h1-6,8-9,16-17,23,33H,7,10-11H2/t16-,17?/m1/s1
• InChIKey: MHOAFUFXLJQABW-TZHYSIJRSA-N
• XLogP: 4.46
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.43
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?

The IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol (CID 118156378) is (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol.

What is the SMILES notation for (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?

The canonical SMILES for (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is OC1C[C@H](c2ccccc2OC(F)F)n2c1nc1ccc(-c3cnc(C4(F)COC4)nc3)c(F)c12.

What is the InChIKey of (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?

The InChIKey is MHOAFUFXLJQABW-TZHYSIJRSA-N. The full InChI is InChI=1S/C24H18F4N4O3/c25-19-13(12-8-29-22(30-9-12)24(28)10-34-11-24)5-6-15-20(19)32-16(7-17(33)21(32)31-15)14-3-1-2-4-18(14)35-23(26)27/h1-6,8-9,16-17,23,33H,7,10-11H2/t16-,17?/m1/s1.

What are the key properties of (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol?

(1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol has a molecular weight of 486.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-(difluoromethoxy)phenyl]-8-fluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol is sourced from PubChem (CID 118156378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).