[1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium

C53H62F11IN9O9+ — CID 143827437

About [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium

[1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium (PubChem CID 143827437) has the molecular formula C53H62F11IN9O9+ and a molecular weight of 1305.01 g/mol. Its IUPAC name is [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium.

Molecular Properties

• Compound Name: [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium
• PubChem CID: 143827437
• Molecular Formula: C53H62F11IN9O9+
• Molecular Weight: 1305.01 g/mol
• Exact Mass: 1304.35
• IUPAC Name: [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium
• SMILES: CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)c(CC(COC(=O)c3nc(C(F)(F)F)n4c3CN(C(=O)C[C@@H](Cc3cc(F)c(C)cc3F)NC(=O)OC(C)(C)C)CC4)[I+]C)c1F)NC(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C53H61F11IN9O9/c1-10-66-44(77)42-36-23-71(11-13-73(36)46(69-42)52(59,60)61)39(76)22-31(68-49(80)83-51(6,7)8)17-28-19-35(56)41(58)32(40(28)57)20-29(65-9)25-81-45(78)43-37-24-72(12-14-74(37)47(70-43)53(62,63)64)38(75)21-30(67-48(79)82-50(3,4)5)16-27-18-33(54)26(2)15-34(27)55/h15,18-19,29-31H,10-14,16-17,20-25H2,1-9H3,(H2-,66,67,68,77,79,80)/p+1/t29?,30-,31-/m1/s1
• InChIKey: CCTNDJWZIFXRCZ-DGRDJXPTSA-O
• XLogP: 5.09
• TPSA: 208.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.01
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium?

The IUPAC name of [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium (CID 143827437) is [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium.

What is the SMILES notation for [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium?

The canonical SMILES for [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium is CCNC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@@H](Cc1cc(F)c(F)c(CC(COC(=O)c3nc(C(F)(F)F)n4c3CN(C(=O)C[C@@H](Cc3cc(F)c(C)cc3F)NC(=O)OC(C)(C)C)CC4)[I+]C)c1F)NC(=O)OC(C)(C)C)CC2.

What is the InChIKey of [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium?

The InChIKey is CCTNDJWZIFXRCZ-DGRDJXPTSA-O. The full InChI is InChI=1S/C53H61F11IN9O9/c1-10-66-44(77)42-36-23-71(11-13-73(36)46(69-42)52(59,60)61)39(76)22-31(68-49(80)83-51(6,7)8)17-28-19-35(56)41(58)32(40(28)57)20-29(65-9)25-81-45(78)43-37-24-72(12-14-74(37)47(70-43)53(62,63)64)38(75)21-30(67-48(79)82-50(3,4)5)16-27-18-33(54)26(2)15-34(27)55/h15,18-19,29-31H,10-14,16-17,20-25H2,1-9H3,(H2-,66,67,68,77,79,80)/p+1/t29?,30-,31-/m1/s1.

What are the key properties of [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium?

[1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium has a molecular weight of 1305.01 g/mol, XLogP of 5.09, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-[(3R)-4-(2,5-difluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]oxy-3-[3-[(2R)-4-[1-(ethylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-2,5,6-trifluorophenyl]propan-2-yl]-methyliodanium is sourced from PubChem (CID 143827437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).