About tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 166474118) has the molecular formula C42H50ClF2N9O6
and a molecular weight of 850.37 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
Analyze tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 166474118) is tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate is Cc1nn(CC(=O)NC(C)C)cc1-c1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(C(=O)OC(C)(C)C)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is GSVMOHBQRCBFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClF2N9O6/c1-24(2)47-34(55)23-54-22-31(25(3)49-54)28-10-11-30(36(45)35(28)44)33-21-46-37(50(33)7)38(56)48-27-8-9-29(32(43)20-27)40(58)52-18-16-51(17-19-52)39(57)26-12-14-53(15-13-26)41(59)60-42(4,5)6/h8-11,20-22,24,26H,12-19,23H2,1-7H3,(H,47,55)(H,48,56).
What are the key properties of tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 850.37 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 166474118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).