tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C45H49ClF2N10O6 — CID 166474555

About tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)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-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 166474555) has the molecular formula C45H49ClF2N10O6 and a molecular weight of 899.40 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 166474555
• Molecular Formula: C45H49ClF2N10O6
• Molecular Weight: 899.40 g/mol
• Exact Mass: 898.35
• IUPAC Name: tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCN(C(=O)OC(C)(C)C)CC6)CC5)c(Cl)c4)n3C)c(F)c2F)cnn1CCNC(=O)c1ccccn1
• InChI: InChI=1S/C45H49ClF2N10O6/c1-27-33(25-52-58(27)19-16-50-40(59)35-8-6-7-15-49-35)30-11-12-32(38(48)37(30)47)36-26-51-39(54(36)5)41(60)53-29-9-10-31(34(46)24-29)43(62)56-22-20-55(21-23-56)42(61)28-13-17-57(18-14-28)44(63)64-45(2,3)4/h6-12,15,24-26,28H,13-14,16-23H2,1-5H3,(H,50,59)(H,53,60)
• InChIKey: VPQQZKDXHYRGFR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 176.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.40
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)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-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 166474555) is tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)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-[5-methyl-1-[2-(pyridine-2-carbonylamino)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-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate is Cc1c(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCN(C(=O)OC(C)(C)C)CC6)CC5)c(Cl)c4)n3C)c(F)c2F)cnn1CCNC(=O)c1ccccn1.

What is the InChIKey of tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is VPQQZKDXHYRGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49ClF2N10O6/c1-27-33(25-52-58(27)19-16-50-40(59)35-8-6-7-15-49-35)30-11-12-32(38(48)37(30)47)36-26-51-39(54(36)5)41(60)53-29-9-10-31(34(46)24-29)43(62)56-22-20-55(21-23-56)42(61)28-13-17-57(18-14-28)44(63)64-45(2,3)4/h6-12,15,24-26,28H,13-14,16-23H2,1-5H3,(H,50,59)(H,53,60).

What are the key properties of tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)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-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 899.40 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[5-methyl-1-[2-(pyridine-2-carbonylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 166474555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).