tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one

C91H89Br2F4IN16O12 — CID 160503204

About tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one

tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one (PubChem CID 160503204) has the molecular formula C91H89Br2F4IN16O12 and a molecular weight of 1961.52 g/mol. Its IUPAC name is tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 160503204
• Molecular Formula: C91H89Br2F4IN16O12
• Molecular Weight: 1961.52 g/mol
• Exact Mass: 1958.42
• IUPAC Name: tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one
• SMILES: CC(C)(C)OC(=O)N1Cc2c(I)c(F)cc(Br)c2C1=O.Cn1ccc2c(-c3c(F)cc(Br)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3c(F)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3c(F)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CNC4=O)ccnc21
• InChI: InChI=1S/C31H33FN6O4.C26H25FN6O2.C21H19BrFN3O3.C13H12BrFINO3/c1-31(2,3)42-30(41)38-17-22-26(20-7-11-33-28-21(20)10-12-36(28)4)23(32)15-24(27(22)29(38)40)35-25-6-5-18(16-34-25)37-13-8-19(39)9-14-37;1-32-9-7-18-17(4-8-28-25(18)32)23-19-14-30-26(35)24(19)21(12-20(23)27)31-22-3-2-15(13-29-22)33-10-5-16(34)6-11-33;1-21(2,3)29-20(28)26-10-13-16(15(23)9-14(22)17(13)19(26)27)11-5-7-24-18-12(11)6-8-25(18)4;1-13(2,3)20-12(19)17-5-6-9(11(17)18)7(14)4-8(15)10(6)16/h5-7,10-12,15-16,19,39H,8-9,13-14,17H2,1-4H3,(H,34,35);2-4,7-9,12-13,16,34H,5-6,10-11,14H2,1H3,(H,29,31)(H,30,35);5-9H,10H2,1-4H3;4H,5H2,1-3H3
• InChIKey: QSBCWWUXKGDAJV-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 319.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.52
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one (CID 160503204) is tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one is CC(C)(C)OC(=O)N1Cc2c(I)c(F)cc(Br)c2C1=O.Cn1ccc2c(-c3c(F)cc(Br)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3c(F)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3c(F)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CNC4=O)ccnc21.

What is the InChIKey of tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is QSBCWWUXKGDAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4.C26H25FN6O2.C21H19BrFN3O3.C13H12BrFINO3/c1-31(2,3)42-30(41)38-17-22-26(20-7-11-33-28-21(20)10-12-36(28)4)23(32)15-24(27(22)29(38)40)35-25-6-5-18(16-34-25)37-13-8-19(39)9-14-37;1-32-9-7-18-17(4-8-28-25(18)32)23-19-14-30-26(35)24(19)21(12-20(23)27)31-22-3-2-15(13-29-22)33-10-5-16(34)6-11-33;1-21(2,3)29-20(28)26-10-13-16(15(23)9-14(22)17(13)19(26)27)11-5-7-24-18-12(11)6-8-25(18)4;1-13(2,3)20-12(19)17-5-6-9(11(17)18)7(14)4-8(15)10(6)16/h5-7,10-12,15-16,19,39H,8-9,13-14,17H2,1-4H3,(H,34,35);2-4,7-9,12-13,16,34H,5-6,10-11,14H2,1H3,(H,29,31)(H,30,35);5-9H,10H2,1-4H3;4H,5H2,1-3H3.

What are the key properties of tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one?

tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 1961.52 g/mol, XLogP of 18.21, 9 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-bromo-6-fluoro-7-iodo-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-bromo-6-fluoro-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 6-fluoro-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;5-fluoro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 160503204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).