tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

C54H68F3N9O8S — CID 121376210

About tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 121376210) has the molecular formula C54H68F3N9O8S and a molecular weight of 1060.25 g/mol. Its IUPAC name is tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 121376210
• Molecular Formula: C54H68F3N9O8S
• Molecular Weight: 1060.25 g/mol
• Exact Mass: 1059.49
• IUPAC Name: tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• SMILES: Cc1c(-c2ccc(N3CCn4c(C(F)(F)F)nc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C3)C2
• InChI: InChI=1S/C54H68F3N9O8S/c1-32-34(23-58-66(32)31-52-26-50(11)25-51(12,27-52)29-53(28-50,30-52)71-22-21-65(45(69)73-48(5,6)7)46(70)74-49(8,9)10)33-17-18-38(60-39(33)42(68)72-47(2,3)4)63-19-20-64-36(24-63)40(61-43(64)54(55,56)57)41(67)62-44-59-35-15-13-14-16-37(35)75-44/h13-18,23H,19-22,24-31H2,1-12H3,(H,59,62,67)
• InChIKey: RSQFYKYZCMERBD-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 185.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.25
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (CID 121376210) is tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCn4c(C(F)(F)F)nc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C3)C2.

What is the InChIKey of tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is RSQFYKYZCMERBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68F3N9O8S/c1-32-34(23-58-66(32)31-52-26-50(11)25-51(12,27-52)29-53(28-50,30-52)71-22-21-65(45(69)73-48(5,6)7)46(70)74-49(8,9)10)33-17-18-38(60-39(33)42(68)72-47(2,3)4)63-19-20-64-36(24-63)40(61-43(64)54(55,56)57)41(67)62-44-59-35-15-13-14-16-37(35)75-44/h13-18,23H,19-22,24-31H2,1-12H3,(H,59,62,67).

What are the key properties of tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 1060.25 g/mol, XLogP of 11.61, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 121376210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).