N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid

C25H22B2FN5O4 — CID 164844413

IUPACN-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid
SMILESCB(O)N(c1cccc2c1CCC2)c1nc2c(cc1F)c(N1C(=O)c3ccccc3C1=O)nn2B(C)O
InChIInChI=1S/C25H22B2FN5O4/c1-26(36)32(20-12-6-8-14-7-5-11-15(14)20)23-19(28)13-18-21(29-23)33(27(2)37)30-22(18)31-24(34)16-9-3-4-10-17(16)25(31)35/h3-4,6,8-10,12-13,36-37H,5,7,11H2,1-2H3
InChIKeyQFYZCJWATXGBGV-UHFFFAOYSA-N
MW497.10 g/mol
LogP3.07
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid

N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid (PubChem CID 164844413) has the molecular formula C25H22B2FN5O4 and a molecular weight of 497.10 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid
PubChem CID164844413
Molecular FormulaC25H22B2FN5O4
Molecular Weight497.10 g/mol
Exact Mass497.18
IUPAC NameN-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid
SMILESCB(O)N(c1cccc2c1CCC2)c1nc2c(cc1F)c(N1C(=O)c3ccccc3C1=O)nn2B(C)O
InChIInChI=1S/C25H22B2FN5O4/c1-26(36)32(20-12-6-8-14-7-5-11-15(14)20)23-19(28)13-18-21(29-23)33(27(2)37)30-22(18)31-24(34)16-9-3-4-10-17(16)25(31)35/h3-4,6,8-10,12-13,36-37H,5,7,11H2,1-2H3
InChIKeyQFYZCJWATXGBGV-UHFFFAOYSA-N
XLogP3.07
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.10
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid?
The IUPAC name of N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid (CID 164844413) is N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid?
The canonical SMILES for N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid is CB(O)N(c1cccc2c1CCC2)c1nc2c(cc1F)c(N1C(=O)c3ccccc3C1=O)nn2B(C)O.
What is the InChIKey of N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid?
The InChIKey is QFYZCJWATXGBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22B2FN5O4/c1-26(36)32(20-12-6-8-14-7-5-11-15(14)20)23-19(28)13-18-21(29-23)33(27(2)37)30-22(18)31-24(34)16-9-3-4-10-17(16)25(31)35/h3-4,6,8-10,12-13,36-37H,5,7,11H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid?
N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid has a molecular weight of 497.10 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)-5-fluoro-1-[hydroxy(methyl)boranyl]pyrazolo[3,4-b]pyridin-6-yl]-methylboronamidic acid is sourced from PubChem (CID 164844413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).