1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C108H117B3BrF11N12O17S — CID 161484870

About 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161484870) has the molecular formula C108H117B3BrF11N12O17S and a molecular weight of 2208.58 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161484870
• Molecular Formula: C108H117B3BrF11N12O17S
• Molecular Weight: 2208.58 g/mol
• Exact Mass: 2206.77
• IUPAC Name: 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)NC1CC=C(c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)OC1(C)C.NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C26H27F2N3O3.C22H18F2N4O.C21H21BF2N2O3.C15H9BrF2N2O.C12H24B2O4.C12H18F3NO5S/c1-26(2,3)34-25(33)31-18-9-7-15(8-10-18)17-11-19-20(14-30-24(19)29-13-17)22(32)12-16-5-4-6-21(27)23(16)28;23-19-3-1-2-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-4-6-14(25)7-5-12;1-20(2)21(3,4)29-22(28-20)13-9-14-15(11-26-19(14)25-10-13)17(27)8-12-6-5-7-16(23)18(12)24;16-9-5-10-11(7-20-15(10)19-6-9)13(21)4-8-2-1-3-12(17)14(8)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)20-10(17)16-8-4-6-9(7-5-8)21-22(18,19)12(13,14)15/h4-7,11,13-14,18H,8-10,12H2,1-3H3,(H,29,30)(H,31,33);1-4,8-11,14H,5-7,25H2,(H,26,27);5-7,9-11H,8H2,1-4H3,(H,25,26);1-3,5-7H,4H2,(H,19,20);1-8H3;6,8H,4-5,7H2,1-3H3,(H,16,17)
• InChIKey: WEVQJFDASFBPMK-UHFFFAOYSA-N
• XLogP: 23.44
• TPSA: 393.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2208.58
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161484870) is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)NC1CC=C(c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)OC1(C)C.NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(Br)cc12.

What is the InChIKey of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is WEVQJFDASFBPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3.C22H18F2N4O.C21H21BF2N2O3.C15H9BrF2N2O.C12H24B2O4.C12H18F3NO5S/c1-26(2,3)34-25(33)31-18-9-7-15(8-10-18)17-11-19-20(14-30-24(19)29-13-17)22(32)12-16-5-4-6-21(27)23(16)28;23-19-3-1-2-15(20(19)24)18-11-28-29-21(18)17-10-27-22-16(17)8-13(9-26-22)12-4-6-14(25)7-5-12;1-20(2)21(3,4)29-22(28-20)13-9-14-15(11-26-19(14)25-10-13)17(27)8-12-6-5-7-16(23)18(12)24;16-9-5-10-11(7-20-15(10)19-6-9)13(21)4-8-2-1-3-12(17)14(8)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)20-10(17)16-8-4-6-9(7-5-8)21-22(18,19)12(13,14)15/h4-7,11,13-14,18H,8-10,12H2,1-3H3,(H,29,30)(H,31,33);1-4,8-11,14H,5-7,25H2,(H,26,27);5-7,9-11H,8H2,1-4H3,(H,25,26);1-3,5-7H,4H2,(H,19,20);1-8H3;6,8H,4-5,7H2,1-3H3,(H,16,17).

What are the key properties of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2208.58 g/mol, XLogP of 23.44, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone;tert-butyl N-[4-[3-[2-(2,3-difluorophenyl)acetyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]carbamate;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;2-(2,3-difluorophenyl)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161484870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).