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

C153H172B4Br3ClF11N13O21S — CID 162073412

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

N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 162073412) has the molecular formula C153H172B4Br3ClF11N13O21S and a molecular weight of 3088.59 g/mol. Its IUPAC name is N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;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: N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 162073412
• Molecular Formula: C153H172B4Br3ClF11N13O21S
• Molecular Weight: 3088.59 g/mol
• Exact Mass: 3083.99
• IUPAC Name: N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)N(Cc1ccccc1)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N(Cc1ccccc1)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N(Cc1ccccc1)C1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(C4=CCC(NCc5ccccc5)CC4)cc23)c1F.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(Br)cc12.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(Br)cc12.O=C(Cl)Cc1cccc(F)c1F
• InChI: InChI=1S/C29H24F2N4O.2C24H36BNO4.C19H24F3NO5S.2C15H9BrF2N2O.C12H24B2O4.C8H5ClF2O.C7H5BrN2/c30-26-8-4-7-22(27(26)31)25-17-35-36-28(25)24-16-34-29-23(24)13-20(15-33-29)19-9-11-21(12-10-19)32-14-18-5-2-1-3-6-18;2*1-22(2,3)28-21(27)26(17-18-11-9-8-10-12-18)20-15-13-19(14-16-20)25-29-23(4,5)24(6,7)30-25;1-18(2,3)27-17(24)23(13-14-7-5-4-6-8-14)15-9-11-16(12-10-15)28-29(25,26)19(20,21)22;2*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;9-7(12)4-5-2-1-3-6(10)8(5)11;8-6-3-5-1-2-9-7(5)10-4-6/h1-9,13,15-17,21,32H,10-12,14H2,(H,33,34);2*8-13,20H,14-17H2,1-7H3;4-8,11,15H,9-10,12-13H2,1-3H3;2*1-3,5-7H,4H2,(H,19,20);1-8H3;1-3H,4H2;1-4H,(H,9,10)
• InChIKey: ZBJUTGGLJAKPFC-UHFFFAOYSA-N
• XLogP: 37.59
• TPSA: 409.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3088.59
LogP ≤ 5	37.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;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 N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 162073412) is N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;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 N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;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 N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)N(Cc1ccccc1)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N(Cc1ccccc1)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N(Cc1ccccc1)C1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(C4=CCC(NCc5ccccc5)CC4)cc23)c1F.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(Br)cc12.O=C(Cc1cccc(F)c1F)c1c[nH]c2ncc(Br)cc12.O=C(Cl)Cc1cccc(F)c1F.

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

The InChIKey is ZBJUTGGLJAKPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O.2C24H36BNO4.C19H24F3NO5S.2C15H9BrF2N2O.C12H24B2O4.C8H5ClF2O.C7H5BrN2/c30-26-8-4-7-22(27(26)31)25-17-35-36-28(25)24-16-34-29-23(24)13-20(15-33-29)19-9-11-21(12-10-19)32-14-18-5-2-1-3-6-18;2*1-22(2,3)28-21(27)26(17-18-11-9-8-10-12-18)20-15-13-19(14-16-20)25-29-23(4,5)24(6,7)30-25;1-18(2,3)27-17(24)23(13-14-7-5-4-6-8-14)15-9-11-16(12-10-15)28-29(25,26)19(20,21)22;2*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;9-7(12)4-5-2-1-3-6(10)8(5)11;8-6-3-5-1-2-9-7(5)10-4-6/h1-9,13,15-17,21,32H,10-12,14H2,(H,33,34);2*8-13,20H,14-17H2,1-7H3;4-8,11,15H,9-10,12-13H2,1-3H3;2*1-3,5-7H,4H2,(H,19,20);1-8H3;1-3H,4H2;1-4H,(H,9,10).

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

N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;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 3088.59 g/mol, XLogP of 37.59, 28 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine;[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl] trifluoromethanesulfonate;5-bromo-1H-pyrrolo[2,3-b]pyridine;bis(1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-(2,3-difluorophenyl)ethanone);bis(tert-butyl N-benzyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate);2-(2,3-difluorophenyl)acetyl chloride;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 162073412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).