[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid

C22H27B2F2N3O3 — CID 123903340

IUPAC[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
InChIInChI=1S/C22H27B2F2N3O3/c1-20(2)21(3,4)32-24(31-20)14-7-8-15-13(10-14)6-9-16-18(15)28-19(27-16)17-11-22(25,26)12-29(17)23(5)30/h6-10,17,30H,11-12H2,1-5H3,(H,27,28)/t17-/m0/s1
InChIKeyYHRRVNDGSYLAOS-KRWDZBQOSA-N
MW441.10 g/mol
LogP3.51
Rot. Bonds3

About [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid

[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid (PubChem CID 123903340) has the molecular formula C22H27B2F2N3O3 and a molecular weight of 441.10 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid
PubChem CID123903340
Molecular FormulaC22H27B2F2N3O3
Molecular Weight441.10 g/mol
Exact Mass441.22
IUPAC Name[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid
SMILESCB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
InChIInChI=1S/C22H27B2F2N3O3/c1-20(2)21(3,4)32-24(31-20)14-7-8-15-13(10-14)6-9-16-18(15)28-19(27-16)17-11-22(25,26)12-29(17)23(5)30/h6-10,17,30H,11-12H2,1-5H3,(H,27,28)/t17-/m0/s1
InChIKeyYHRRVNDGSYLAOS-KRWDZBQOSA-N
XLogP3.51
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.10
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid?
The IUPAC name of [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid (CID 123903340) is [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid?
The canonical SMILES for [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid is CB(O)N1CC(F)(F)C[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.
What is the InChIKey of [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid?
The InChIKey is YHRRVNDGSYLAOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27B2F2N3O3/c1-20(2)21(3,4)32-24(31-20)14-7-8-15-13(10-14)6-9-16-18(15)28-19(27-16)17-11-22(25,26)12-29(17)23(5)30/h6-10,17,30H,11-12H2,1-5H3,(H,27,28)/t17-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid?
[(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid has a molecular weight of 441.10 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-methylborinic acid is sourced from PubChem (CID 123903340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).