2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate

C29H32F2N5O6P — CID 166669631

About 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate

2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate (PubChem CID 166669631) has the molecular formula C29H32F2N5O6P and a molecular weight of 615.57 g/mol. Its IUPAC name is 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate
• PubChem CID: 166669631
• Molecular Formula: C29H32F2N5O6P
• Molecular Weight: 615.57 g/mol
• Exact Mass: 615.21
• IUPAC Name: 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate
• SMILES: CCOP(=O)(O)OC(C)(C)c1ncc(-c2ccc3nc4n(c3c2)CC[C@H]4N(CC)C(=O)c2cccc(OC(F)F)c2)cn1
• InChI: InChI=1S/C29H32F2N5O6P/c1-5-35(26(37)19-8-7-9-21(14-19)41-28(30)31)23-12-13-36-24-15-18(10-11-22(24)34-25(23)36)20-16-32-27(33-17-20)29(3,4)42-43(38,39)40-6-2/h7-11,14-17,23,28H,5-6,12-13H2,1-4H3,(H,38,39)/t23-/m1/s1
• InChIKey: VVQZGWNXYVAZMM-HSZRJFAPSA-N
• XLogP: 6.09
• TPSA: 128.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate?

The IUPAC name of 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate (CID 166669631) is 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate.

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

The canonical SMILES for 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate is CCOP(=O)(O)OC(C)(C)c1ncc(-c2ccc3nc4n(c3c2)CC[C@H]4N(CC)C(=O)c2cccc(OC(F)F)c2)cn1.

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

The InChIKey is VVQZGWNXYVAZMM-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32F2N5O6P/c1-5-35(26(37)19-8-7-9-21(14-19)41-28(30)31)23-12-13-36-24-15-18(10-11-22(24)34-25(23)36)20-16-32-27(33-17-20)29(3,4)42-43(38,39)40-6-2/h7-11,14-17,23,28H,5-6,12-13H2,1-4H3,(H,38,39)/t23-/m1/s1.

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

2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate has a molecular weight of 615.57 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3R)-3-[[3-(difluoromethoxy)benzoyl]-ethylamino]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]propan-2-yl ethyl hydrogen phosphate is sourced from PubChem (CID 166669631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).