2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate

C26H25F2N4O6P — CID 145054450

About 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate

2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate (PubChem CID 145054450) has the molecular formula C26H25F2N4O6P and a molecular weight of 558.48 g/mol. Its IUPAC name is 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate
• PubChem CID: 145054450
• Molecular Formula: C26H25F2N4O6P
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate
• SMILES: CC(C)(OP(=O)(O)O)c1ccc(-c2ccc3nc4n(c3c2)CC[C@H]4NC(=O)c2cccc(OC(F)F)c2)cn1
• InChI: InChI=1S/C26H25F2N4O6P/c1-26(2,38-39(34,35)36)22-9-7-17(14-29-22)15-6-8-19-21(13-15)32-11-10-20(23(32)30-19)31-24(33)16-4-3-5-18(12-16)37-25(27)28/h3-9,12-14,20,25H,10-11H2,1-2H3,(H,31,33)(H2,34,35,36)/t20-/m1/s1
• InChIKey: UYUJRXLJRHKZGE-HXUWFJFHSA-N
• XLogP: 4.92
• TPSA: 135.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate?

The IUPAC name of 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate (CID 145054450) is 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate.

What is the SMILES notation for 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate?

The canonical SMILES for 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate is CC(C)(OP(=O)(O)O)c1ccc(-c2ccc3nc4n(c3c2)CC[C@H]4NC(=O)c2cccc(OC(F)F)c2)cn1.

What is the InChIKey of 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate?

The InChIKey is UYUJRXLJRHKZGE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25F2N4O6P/c1-26(2,38-39(34,35)36)22-9-7-17(14-29-22)15-6-8-19-21(13-15)32-11-10-20(23(32)30-19)31-24(33)16-4-3-5-18(12-16)37-25(27)28/h3-9,12-14,20,25H,10-11H2,1-2H3,(H,31,33)(H2,34,35,36)/t20-/m1/s1.

What are the key properties of 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate?

2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate has a molecular weight of 558.48 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]amino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate is sourced from PubChem (CID 145054450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).