methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride

C40H44Cl3F2N7O4 — CID 131733621

About methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride

methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride (PubChem CID 131733621) has the molecular formula C40H44Cl3F2N7O4 and a molecular weight of 831.19 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride
• PubChem CID: 131733621
• Molecular Formula: C40H44Cl3F2N7O4
• Molecular Weight: 831.19 g/mol
• Exact Mass: 829.25
• IUPAC Name: methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc3-4)cc2[nH]1)[C@@H](C)OC.Cl.Cl.Cl
• InChI: InChI=1S/C40H41F2N7O4.3ClH/c1-20(52-2)34(48-39(51)53-3)38(50)49-25-10-6-24(15-25)35(49)37-45-30-13-9-22(18-32(30)46-37)21-7-11-26-27-12-8-23(17-29(27)40(41,42)28(26)16-21)33-19-44-36(47-33)31-5-4-14-43-31;;;/h7-9,11-13,16-20,24-25,31,34-35,43H,4-6,10,14-15H2,1-3H3,(H,44,47)(H,45,46)(H,48,51);3*1H/t20-,24-,25-,31+,34+,35+;;;/m1.../s1
• InChIKey: DRSWJISPHXTPIC-QAVJLHEJSA-N
• XLogP: 8.24
• TPSA: 137.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.19
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride?

The IUPAC name of methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride (CID 131733621) is methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride?

The canonical SMILES for methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride is COC(=O)N[C@H](C(=O)N1[C@@H]2CC[C@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc3-4)cc2[nH]1)[C@@H](C)OC.Cl.Cl.Cl.

What is the InChIKey of methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride?

The InChIKey is DRSWJISPHXTPIC-QAVJLHEJSA-N. The full InChI is InChI=1S/C40H41F2N7O4.3ClH/c1-20(52-2)34(48-39(51)53-3)38(50)49-25-10-6-24(15-25)35(49)37-45-30-13-9-22(18-32(30)46-37)21-7-11-26-27-12-8-23(17-29(27)40(41,42)28(26)16-21)33-19-44-36(47-33)31-5-4-14-43-31;;;/h7-9,11-13,16-20,24-25,31,34-35,43H,4-6,10,14-15H2,1-3H3,(H,44,47)(H,45,46)(H,48,51);3*1H/t20-,24-,25-,31+,34+,35+;;;/m1.../s1.

What are the key properties of methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride?

methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride has a molecular weight of 831.19 g/mol, XLogP of 8.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(1R,3S,4R)-3-[6-[9,9-difluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate;trihydrochloride is sourced from PubChem (CID 131733621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).