[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid

C33H35B2BrF2N6O2 — CID 162249484

IUPAC[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(C)ccc32)[nH]1
InChIInChI=1S/C17H19BFN3O.C16H16BBrFN3O/c1-10-3-5-13-11(7-10)4-6-14-16(13)21-17(20-14)15-8-12(19)9-22(15)18(2)23;1-17(23)22-8-11(19)7-14(22)16-20-13-5-2-9-6-10(18)3-4-12(9)15(13)21-16/h3-7,12,15,23H,8-9H2,1-2H3,(H,20,21);2-6,11,14,23H,7-8H2,1H3,(H,20,21)/t12-,15+;11-,14+/m11/s1
InChIKeyZXUHSYVWKFCMAN-TYDVHEOBSA-N
MW687.21 g/mol
LogP6.89
Rot. Bonds4

About [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid

[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid (PubChem CID 162249484) has the molecular formula C33H35B2BrF2N6O2 and a molecular weight of 687.21 g/mol. Its IUPAC name is [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
PubChem CID162249484
Molecular FormulaC33H35B2BrF2N6O2
Molecular Weight687.21 g/mol
Exact Mass686.22
IUPAC Name[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(C)ccc32)[nH]1
InChIInChI=1S/C17H19BFN3O.C16H16BBrFN3O/c1-10-3-5-13-11(7-10)4-6-14-16(13)21-17(20-14)15-8-12(19)9-22(15)18(2)23;1-17(23)22-8-11(19)7-14(22)16-20-13-5-2-9-6-10(18)3-4-12(9)15(13)21-16/h3-7,12,15,23H,8-9H2,1-2H3,(H,20,21);2-6,11,14,23H,7-8H2,1H3,(H,20,21)/t12-,15+;11-,14+/m11/s1
InChIKeyZXUHSYVWKFCMAN-TYDVHEOBSA-N
XLogP6.89
TPSA104.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.21
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid with MolForge

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Related Compounds

[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
CID 58427167
[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid
CID 58427171
[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid
CID 58427221
7-[2-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 59450051
7-[7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 70863143
2-[(2S,4R,5R)-4,5-dimethylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4R,5R)-5-fluoro-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]naphthalen-2-yl]-1H-benzimidazole
CID 89552498
7-[2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 89641139
7-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 89641140
2-[(2S)-pyrrolidin-2-yl]-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole
CID 122609565
2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-6-[11-[2-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-3H-benzimidazol-5-yl]-14,16-difluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole
CID 129118092
2-pyrrolidin-2-yl-6-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-1H-benzimidazole
CID 144878011
[(1R,3S,4S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid
CID 158449255

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid (CID 162249484) is [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid is CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.CB(O)N1C[C@H](F)C[C@H]1c1nc2c(ccc3cc(C)ccc32)[nH]1.
What is the InChIKey of [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is ZXUHSYVWKFCMAN-TYDVHEOBSA-N. The full InChI is InChI=1S/C17H19BFN3O.C16H16BBrFN3O/c1-10-3-5-13-11(7-10)4-6-14-16(13)21-17(20-14)15-8-12(19)9-22(15)18(2)23;1-17(23)22-8-11(19)7-14(22)16-20-13-5-2-9-6-10(18)3-4-12(9)15(13)21-16/h3-7,12,15,23H,8-9H2,1-2H3,(H,20,21);2-6,11,14,23H,7-8H2,1H3,(H,20,21)/t12-,15+;11-,14+/m11/s1.
What are the key properties of [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid?
[(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 687.21 g/mol, XLogP of 6.89, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-methylborinic acid;[(2S,4R)-4-fluoro-2-(7-methyl-3H-benzo[e]benzimidazol-2-yl)pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 162249484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).