tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

C41H47F4N7O4 — CID 90053939

IUPACtert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCN1C2CCC1c1c(-c3cnc([C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)[nH]3)ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)[nH]4)cc3)c12
InChIInChI=1S/C41H47F4N7O4/c1-38(2,3)55-36(53)51-20-40(42,43)16-30(51)34-46-18-26(48-34)23-10-8-22(9-11-23)24-12-13-25(33-29-15-14-28(32(24)33)50(29)7)27-19-47-35(49-27)31-17-41(44,45)21-52(31)37(54)56-39(4,5)6/h8-13,18-19,28-31H,14-17,20-21H2,1-7H3,(H,46,48)(H,47,49)/t28?,29?,30-,31-/m0/s1
InChIKeySNLQYERYHQZJKR-NPYONTDKSA-N
MW777.86 g/mol
LogP9.59
Rot. Bonds5

About tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 90053939) has the molecular formula C41H47F4N7O4 and a molecular weight of 777.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID90053939
Molecular FormulaC41H47F4N7O4
Molecular Weight777.86 g/mol
Exact Mass777.36
IUPAC Nametert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCN1C2CCC1c1c(-c3cnc([C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)[nH]3)ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)[nH]4)cc3)c12
InChIInChI=1S/C41H47F4N7O4/c1-38(2,3)55-36(53)51-20-40(42,43)16-30(51)34-46-18-26(48-34)23-10-8-22(9-11-23)24-12-13-25(33-29-15-14-28(32(24)33)50(29)7)27-19-47-35(49-27)31-17-41(44,45)21-52(31)37(54)56-39(4,5)6/h8-13,18-19,28-31H,14-17,20-21H2,1-7H3,(H,46,48)(H,47,49)/t28?,29?,30-,31-/m0/s1
InChIKeySNLQYERYHQZJKR-NPYONTDKSA-N
XLogP9.59
TPSA119.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.86
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (CID 90053939) is tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is CN1C2CCC1c1c(-c3cnc([C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)[nH]3)ccc(-c3ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)[nH]4)cc3)c12.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is SNLQYERYHQZJKR-NPYONTDKSA-N. The full InChI is InChI=1S/C41H47F4N7O4/c1-38(2,3)55-36(53)51-20-40(42,43)16-30(51)34-46-18-26(48-34)23-10-8-22(9-11-23)24-12-13-25(33-29-15-14-28(32(24)33)50(29)7)27-19-47-35(49-27)31-17-41(44,45)21-52(31)37(54)56-39(4,5)6/h8-13,18-19,28-31H,14-17,20-21H2,1-7H3,(H,46,48)(H,47,49)/t28?,29?,30-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 777.86 g/mol, XLogP of 9.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90053939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).