tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C44H46F4N6O4 — CID 122602666

About tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 122602666) has the molecular formula C44H46F4N6O4 and a molecular weight of 798.88 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 122602666
• Molecular Formula: C44H46F4N6O4
• Molecular Weight: 798.88 g/mol
• Exact Mass: 798.35
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1
• InChI: InChI=1S/C44H46F4N6O4/c1-41(2,3)57-39(55)53-17-7-8-35(53)37-49-22-34(52-37)25-11-15-29-28-14-10-23(19-30(28)43(45,46)44(47,48)31(29)20-25)24-12-16-32-33(21-24)51-38(50-32)36-26-9-13-27(18-26)54(36)40(56)58-42(4,5)6/h10-12,14-16,19-22,26-27,35-36H,7-9,13,17-18H2,1-6H3,(H,49,52)(H,50,51)/t26-,27+,35-,36-/m0/s1
• InChIKey: DWFOAQYIWGSZBW-DPWMXGBRSA-N
• XLogP: 11.02
• TPSA: 116.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.88
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 122602666) is tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)OC(C)(C)C)[nH]c5c4)ccc2-3)[nH]1.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is DWFOAQYIWGSZBW-DPWMXGBRSA-N. The full InChI is InChI=1S/C44H46F4N6O4/c1-41(2,3)57-39(55)53-17-7-8-35(53)37-49-22-34(52-37)25-11-15-29-28-14-10-23(19-30(28)43(45,46)44(47,48)31(29)20-25)24-12-16-32-33(21-24)51-38(50-32)36-26-9-13-27(18-26)54(36)40(56)58-42(4,5)6/h10-12,14-16,19-22,26-27,35-36H,7-9,13,17-18H2,1-6H3,(H,49,52)(H,50,51)/t26-,27+,35-,36-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 798.88 g/mol, XLogP of 11.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 122602666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).