tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C47H56F2N12O9 — CID 138728401

About tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 138728401) has the molecular formula C47H56F2N12O9 and a molecular weight of 971.04 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
• PubChem CID: 138728401
• Molecular Formula: C47H56F2N12O9
• Molecular Weight: 971.04 g/mol
• Exact Mass: 970.43
• IUPAC Name: tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(O)NC2=O)c2cccc(CCCOCCOCCNC(=O)c3ccc(-n4cc(NC(=O)c5cnn6ccc(N7CCN(C(=O)OC(C)(C)C)CC7)nc56)c(C(F)F)n4)cc3)c21
• InChI: InChI=1S/C47H56F2N12O9/c1-47(2,3)70-46(67)58-21-19-57(20-22-58)36-16-18-59-41(53-36)32(27-51-59)43(64)52-33-28-60(55-38(33)40(48)49)31-12-10-30(11-13-31)42(63)50-17-24-69-26-25-68-23-6-8-29-7-5-9-34-39(29)56(4)45(66)61(34)35-14-15-37(62)54-44(35)65/h5,7,9-13,16,18,27-28,35,37,40,62H,6,8,14-15,17,19-26H2,1-4H3,(H,50,63)(H,52,64)(H,54,65)
• InChIKey: PLXZQBJZHMUGPR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 233.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.04
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 138728401) is tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is Cn1c(=O)n(C2CCC(O)NC2=O)c2cccc(CCCOCCOCCNC(=O)c3ccc(-n4cc(NC(=O)c5cnn6ccc(N7CCN(C(=O)OC(C)(C)C)CC7)nc56)c(C(F)F)n4)cc3)c21.

What is the InChIKey of tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The InChIKey is PLXZQBJZHMUGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F2N12O9/c1-47(2,3)70-46(67)58-21-19-57(20-22-58)36-16-18-59-41(53-36)32(27-51-59)43(64)52-33-28-60(55-38(33)40(48)49)31-12-10-30(11-13-31)42(63)50-17-24-69-26-25-68-23-6-8-29-7-5-9-34-39(29)56(4)45(66)61(34)35-14-15-37(62)54-44(35)65/h5,7,9-13,16,18,27-28,35,37,40,62H,6,8,14-15,17,19-26H2,1-4H3,(H,50,63)(H,52,64)(H,54,65).

What are the key properties of tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 971.04 g/mol, XLogP of 3.98, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138728401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).