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

C80H65F3N14O8 — CID 167547195

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

bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione (PubChem CID 167547195) has the molecular formula C80H65F3N14O8 and a molecular weight of 1407.48 g/mol. Its IUPAC name is bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione.

Molecular Properties

• Compound Name: bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione
• PubChem CID: 167547195
• Molecular Formula: C80H65F3N14O8
• Molecular Weight: 1407.48 g/mol
• Exact Mass: 1406.51
• IUPAC Name: bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)C1c1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12
• InChI: InChI=1S/2C28H24FN5O3.C24H17FN4O2/c2*29-21-15-20-25(31-24(21)30-22-12-6-8-16-7-5-11-17(16)22)34(23-13-3-4-14-37-23)32-26(20)33-27(35)18-9-1-2-10-19(18)28(33)36;25-17-11-16-20(19-21(30)14-7-1-2-8-15(14)22(19)31)28-29-23(16)27-24(17)26-18-10-4-6-12-5-3-9-13(12)18/h2*1-2,6,8-10,12,15,23H,3-5,7,11,13-14H2,(H,30,31);1-2,4,6-8,10-11,19H,3,5,9H2,(H2,26,27,28,29)
• InChIKey: BYCRRBBSPIWYMI-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 266.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1407.48
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione?

The IUPAC name of bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione (CID 167547195) is bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione.

What is the SMILES notation for bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione?

The canonical SMILES for bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione is O=C1c2ccccc2C(=O)C1c1[nH]nc2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(C2CCCCO2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.

What is the InChIKey of bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione?

The InChIKey is BYCRRBBSPIWYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H24FN5O3.C24H17FN4O2/c2*29-21-15-20-25(31-24(21)30-22-12-6-8-16-7-5-11-17(16)22)34(23-13-3-4-14-37-23)32-26(20)33-27(35)18-9-1-2-10-19(18)28(33)36;25-17-11-16-20(19-21(30)14-7-1-2-8-15(14)22(19)31)28-29-23(16)27-24(17)26-18-10-4-6-12-5-3-9-13(12)18/h2*1-2,6,8-10,12,15,23H,3-5,7,11,13-14H2,(H,30,31);1-2,4,6-8,10-11,19H,3,5,9H2,(H2,26,27,28,29).

What are the key properties of bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione?

bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione has a molecular weight of 1407.48 g/mol, XLogP of 15.10, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione);2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl]indene-1,3-dione is sourced from PubChem (CID 167547195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).