2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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

C62H45BrF2N10O6 — CID 167567625

IUPAC2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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
SMILESO=C(CBr)c1ccccc1.O=C(Cn1nc(N2C(=O)c3ccccc3C2=O)c2cc(F)c(Nc3cccc4c3CCC4)nc21)c1ccccc1.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C31H22FN5O3.C23H16FN5O2.C8H7BrO/c32-24-16-23-28(34-27(24)33-25-15-7-11-18-10-6-14-20(18)25)36(17-26(38)19-8-2-1-3-9-19)35-29(23)37-30(39)21-12-4-5-13-22(21)31(37)40;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;9-6-8(10)7-4-2-1-3-5-7/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,33,34);1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);1-5H,6H2
InChIKeyFMIUTHBYBIXLOW-UHFFFAOYSA-N
MW1144.01 g/mol
LogP11.88
Rot. Bonds11

About 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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

2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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 (PubChem CID 167567625) has the molecular formula C62H45BrF2N10O6 and a molecular weight of 1144.01 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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
PubChem CID167567625
Molecular FormulaC62H45BrF2N10O6
Molecular Weight1144.01 g/mol
Exact Mass1142.27
IUPAC Name2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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
SMILESO=C(CBr)c1ccccc1.O=C(Cn1nc(N2C(=O)c3ccccc3C2=O)c2cc(F)c(Nc3cccc4c3CCC4)nc21)c1ccccc1.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12
InChIInChI=1S/C31H22FN5O3.C23H16FN5O2.C8H7BrO/c32-24-16-23-28(34-27(24)33-25-15-7-11-18-10-6-14-20(18)25)36(17-26(38)19-8-2-1-3-9-19)35-29(23)37-30(39)21-12-4-5-13-22(21)31(37)40;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;9-6-8(10)7-4-2-1-3-5-7/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,33,34);1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);1-5H,6H2
InChIKeyFMIUTHBYBIXLOW-UHFFFAOYSA-N
XLogP11.88
TPSA205.24 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.01
LogP ≤ 511.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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?
The IUPAC name of 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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 (CID 167567625) is 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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.
What is the SMILES notation for 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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?
The canonical SMILES for 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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 is O=C(CBr)c1ccccc1.O=C(Cn1nc(N2C(=O)c3ccccc3C2=O)c2cc(F)c(Nc3cccc4c3CCC4)nc21)c1ccccc1.O=C1c2ccccc2C(=O)N1c1n[nH]c2nc(Nc3cccc4c3CCC4)c(F)cc12.
What is the InChIKey of 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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?
The InChIKey is FMIUTHBYBIXLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5O3.C23H16FN5O2.C8H7BrO/c32-24-16-23-28(34-27(24)33-25-15-7-11-18-10-6-14-20(18)25)36(17-26(38)19-8-2-1-3-9-19)35-29(23)37-30(39)21-12-4-5-13-22(21)31(37)40;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;9-6-8(10)7-4-2-1-3-5-7/h1-5,7-9,11-13,15-16H,6,10,14,17H2,(H,33,34);1-2,4,6-8,10-11H,3,5,9H2,(H2,25,26,27,28);1-5H,6H2.
What are the key properties of 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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?
2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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 has a molecular weight of 1144.01 g/mol, XLogP of 11.88, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;2-[6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoro-1-phenacylpyrazolo[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 is sourced from PubChem (CID 167567625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).