tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C48H57F2N12O8+ — CID 170533699

About tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 170533699) has the molecular formula C48H57F2N12O8+ and a molecular weight of 968.06 g/mol. Its IUPAC name is tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
• PubChem CID: 170533699
• Molecular Formula: C48H57F2N12O8+
• Molecular Weight: 968.06 g/mol
• Exact Mass: 967.44
• IUPAC Name: tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCNC(=O)c3ccc([N+]4=C/C(=N\C(=O)c5cnn6ccc(N7CCN(C(=O)OC(C)(C)C)CC7)nc56)C(C(F)F)N4)cc3)cc21
• InChI: InChI=1S/C48H56F2N12O8/c1-48(2,3)70-47(68)59-23-21-58(22-24-59)38-18-20-60-42(54-38)33(28-52-60)44(65)53-34-29-61(56-40(34)41(49)50)32-13-11-31(12-14-32)43(64)51-19-6-8-26-69-25-7-5-9-30-10-15-35-37(27-30)57(4)46(67)62(35)36-16-17-39(63)55-45(36)66/h10-15,18,20,27-29,36,40-41H,5-9,16-17,19,21-26H2,1-4H3,(H2-,51,53,55,56,63,64,65,66)/p+1
• InChIKey: SYYPNKJGWJOHSE-UHFFFAOYSA-O
• XLogP: 4.12
• TPSA: 218.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.06
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 170533699) is tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCNC(=O)c3ccc([N+]4=C/C(=N\C(=O)c5cnn6ccc(N7CCN(C(=O)OC(C)(C)C)CC7)nc56)C(C(F)F)N4)cc3)cc21.

What is the InChIKey of tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The InChIKey is SYYPNKJGWJOHSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H56F2N12O8/c1-48(2,3)70-47(68)59-23-21-58(22-24-59)38-18-20-60-42(54-38)33(28-52-60)44(65)53-34-29-61(56-40(34)41(49)50)32-13-11-31(12-14-32)43(64)51-19-6-8-26-69-25-7-5-9-30-10-15-35-37(27-30)57(4)46(67)62(35)36-16-17-39(63)55-45(36)66/h10-15,18,20,27-29,36,40-41H,5-9,16-17,19,21-26H2,1-4H3,(H2-,51,53,55,56,63,64,65,66)/p+1.

What are the key properties of tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 968.06 g/mol, XLogP of 4.12, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[5-(difluoromethyl)-2-[4-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylcarbamoyl]phenyl]-1,5-dihydropyrazol-2-ium-4-ylidene]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170533699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).