tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C38H42F2N6O4 — CID 58185599

IUPACtert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5[C@H]6C[C@H](CC6(F)F)N5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
InChIInChI=1S/C38H42F2N6O4/c1-36(2,3)49-34(47)45-17-7-8-30(45)32-41-21-29(44-32)24-14-11-22(12-15-24)9-10-23-13-16-27-28(18-23)43-33(42-27)31-26-19-25(20-38(26,39)40)46(31)35(48)50-37(4,5)6/h11-16,18,21,25-26,30-31H,7-8,17,19-20H2,1-6H3,(H,41,44)(H,42,43)/t25-,26-,30+,31+/m1/s1
InChIKeyGRCNELQKHZPCSD-GJVGYNRESA-N
MW684.79 g/mol
LogP8.13
Rot. Bonds3

About tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58185599) has the molecular formula C38H42F2N6O4 and a molecular weight of 684.79 g/mol. Its IUPAC name is tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58185599
Molecular FormulaC38H42F2N6O4
Molecular Weight684.79 g/mol
Exact Mass684.32
IUPAC Nametert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5[C@H]6C[C@H](CC6(F)F)N5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
InChIInChI=1S/C38H42F2N6O4/c1-36(2,3)49-34(47)45-17-7-8-30(45)32-41-21-29(44-32)24-14-11-22(12-15-24)9-10-23-13-16-27-28(18-23)43-33(42-27)31-26-19-25(20-38(26,39)40)46(31)35(48)50-37(4,5)6/h11-16,18,21,25-26,30-31H,7-8,17,19-20H2,1-6H3,(H,41,44)(H,42,43)/t25-,26-,30+,31+/m1/s1
InChIKeyGRCNELQKHZPCSD-GJVGYNRESA-N
XLogP8.13
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 58185599) is tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5[C@H]6C[C@H](CC6(F)F)N5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.
What is the InChIKey of tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GRCNELQKHZPCSD-GJVGYNRESA-N. The full InChI is InChI=1S/C38H42F2N6O4/c1-36(2,3)49-34(47)45-17-7-8-30(45)32-41-21-29(44-32)24-14-11-22(12-15-24)9-10-23-13-16-27-28(18-23)43-33(42-27)31-26-19-25(20-38(26,39)40)46(31)35(48)50-37(4,5)6/h11-16,18,21,25-26,30-31H,7-8,17,19-20H2,1-6H3,(H,41,44)(H,42,43)/t25-,26-,30+,31+/m1/s1.
What are the key properties of tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 684.79 g/mol, XLogP of 8.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4R)-5,5-difluoro-3-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58185599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).