[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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

C41H39B3F2N10O5 — CID 167660267

About [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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

[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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 167660267) has the molecular formula C41H39B3F2N10O5 and a molecular weight of 822.26 g/mol. Its IUPAC name is [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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.

Molecular Properties

• Compound Name: [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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: 167660267
• Molecular Formula: C41H39B3F2N10O5
• Molecular Weight: 822.26 g/mol
• Exact Mass: 822.34
• IUPAC Name: [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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
• SMILES: CB(O)N(c1cccc2c1CCC2)c1nc2c(cc1F)c(N1C(=O)c3ccccc3C1=O)nn2B(C)O.CB(O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21
• InChI: InChI=1S/C25H22B2FN5O4.C16H17BFN5O/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;1-17(24)23-16-11(14(19)22-23)8-12(18)15(21-16)20-13-7-3-5-9-4-2-6-10(9)13/h3-4,6,8-10,12-13,36-37H,5,7,11H2,1-2H3;3,5,7-8,24H,2,4,6H2,1H3,(H2,19,22)(H,20,21)
• InChIKey: RVUZHAAZNJWPBV-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 200.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.26
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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?

The IUPAC name of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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 (CID 167660267) is [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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.

What is the SMILES notation for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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?

The canonical SMILES for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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 is CB(O)N(c1cccc2c1CCC2)c1nc2c(cc1F)c(N1C(=O)c3ccccc3C1=O)nn2B(C)O.CB(O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.

What is the InChIKey of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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?

The InChIKey is RVUZHAAZNJWPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22B2FN5O4.C16H17BFN5O/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;1-17(24)23-16-11(14(19)22-23)8-12(18)15(21-16)20-13-7-3-5-9-4-2-6-10(9)13/h3-4,6,8-10,12-13,36-37H,5,7,11H2,1-2H3;3,5,7-8,24H,2,4,6H2,1H3,(H2,19,22)(H,20,21).

What are the key properties of [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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?

[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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 822.26 g/mol, XLogP of 5.41, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]-methylborinic 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 is sourced from PubChem (CID 167660267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).