2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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

C48H38B2F2N10O6 — CID 167534855

IUPAC2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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
SMILESCB(O)N(c1cccc2c1CCC2)c1nc2c(cc1F)c(N1C(=O)c3ccccc3C1=O)nn2B(C)O.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C25H22B2FN5O4.C23H16FN5O2/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;24-17-11-16-19(26-20(17)25-18-10-4-6-12-5-3-9-13(12)18)27-28-21(16)29-22(30)14-7-1-2-8-15(14)23(29)31/h3-4,6,8-10,12-13,36-37H,5,7,11H2,1-2H3;1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28)
InChIKeyAKYKRJDDPASBQR-UHFFFAOYSA-N
MW910.52 g/mol
LogP7.20
Rot. Bonds8

About 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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

2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 167534855) has the molecular formula C48H38B2F2N10O6 and a molecular weight of 910.52 g/mol. Its IUPAC name is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 Name2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 CID167534855
Molecular FormulaC48H38B2F2N10O6
Molecular Weight910.52 g/mol
Exact Mass910.31
IUPAC Name2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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
SMILESCB(O)N(c1cccc2c1CCC2)c1nc2c(cc1F)c(N1C(=O)c3ccccc3C1=O)nn2B(C)O.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C25H22B2FN5O4.C23H16FN5O2/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;24-17-11-16-19(26-20(17)25-18-10-4-6-12-5-3-9-13(12)18)27-28-21(16)29-22(30)14-7-1-2-8-15(14)23(29)31/h3-4,6,8-10,12-13,36-37H,5,7,11H2,1-2H3;1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28)
InChIKeyAKYKRJDDPASBQR-UHFFFAOYSA-N
XLogP7.20
TPSA202.77 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.52
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 167534855) is 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 AKYKRJDDPASBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22B2FN5O4.C23H16FN5O2/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;24-17-11-16-19(26-20(17)25-18-10-4-6-12-5-3-9-13(12)18)27-28-21(16)29-22(30)14-7-1-2-8-15(14)23(29)31/h3-4,6,8-10,12-13,36-37H,5,7,11H2,1-2H3;1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28).
What are the key properties of 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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?
2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 910.52 g/mol, XLogP of 7.20, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;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 167534855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).