dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate

C62H50F2K2N10O7 — CID 167620998

IUPACdipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate
SMILESCCc1ccccc1.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(Cc2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C30H22FN5O2.C23H16FN5O2.C8H10.CH2O3.2K.H/c31-24-16-23-27(33-26(24)32-25-15-7-11-19-10-6-14-20(19)25)35(17-18-8-2-1-3-9-18)34-28(23)36-29(37)21-12-4-5-13-22(21)30(36)38;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;1-2-8-6-4-3-5-7-8;2-1-4-3;;;/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,32,33);1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);3-7H,2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyJGWOZOCIUIXYIN-UHFFFAOYSA-M
MW1163.34 g/mol
LogP4.59
Rot. Bonds10

About dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate

dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate (PubChem CID 167620998) has the molecular formula C62H50F2K2N10O7 and a molecular weight of 1163.34 g/mol. Its IUPAC name is dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate
PubChem CID167620998
Molecular FormulaC62H50F2K2N10O7
Molecular Weight1163.34 g/mol
Exact Mass1162.31
IUPAC Namedipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate
SMILESCCc1ccccc1.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(Cc2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C30H22FN5O2.C23H16FN5O2.C8H10.CH2O3.2K.H/c31-24-16-23-27(33-26(24)32-25-15-7-11-19-10-6-14-20(19)25)35(17-18-8-2-1-3-9-18)34-28(23)36-29(37)21-12-4-5-13-22(21)30(36)38;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;1-2-8-6-4-3-5-7-8;2-1-4-3;;;/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,32,33);1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);3-7H,2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyJGWOZOCIUIXYIN-UHFFFAOYSA-M
XLogP4.59
TPSA220.46 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.34
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate?
The IUPAC name of dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate (CID 167620998) is dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate.
What is the SMILES notation for dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate?
The canonical SMILES for dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate is CCc1ccccc1.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=C1c2ccccc2C(=O)N1c1nn(Cc2ccccc2)c2nc(Nc3cccc4c3CCC4)c(F)cc12.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate?
The InChIKey is JGWOZOCIUIXYIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H22FN5O2.C23H16FN5O2.C8H10.CH2O3.2K.H/c31-24-16-23-27(33-26(24)32-25-15-7-11-19-10-6-14-20(19)25)35(17-18-8-2-1-3-9-18)34-28(23)36-29(37)21-12-4-5-13-22(21)30(36)38;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;1-2-8-6-4-3-5-7-8;2-1-4-3;;;/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,32,33);1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);3-7H,2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate?
dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate has a molecular weight of 1163.34 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-[1-benzyl-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl]isoindole-1,3-dione;ethylbenzene;hydride;oxido formate is sourced from PubChem (CID 167620998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).