tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C90H109BF7N13O11S — CID 161471939

About tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 161471939) has the molecular formula C90H109BF7N13O11S and a molecular weight of 1724.81 g/mol. Its IUPAC name is tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 161471939
• Molecular Formula: C90H109BF7N13O11S
• Molecular Weight: 1724.81 g/mol
• Exact Mass: 1723.81
• IUPAC Name: tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)NC1CCC(c2cnc3[nH]ccc3c2)CC1.CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.CN(C)C1CCC(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN(C)C1CCC(c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)CC1
• InChI: InChI=1S/C24H24F2N4O.C23H25F2N3O.C18H25N3O2.C13H17BN2O2.C12H18F3NO5S/c1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26;1-28(2)17-8-6-14(7-9-17)16-10-18-19(13-27-23(18)26-12-16)21(29)11-15-4-3-5-20(24)22(15)25;1-18(2,3)23-17(22)21-15-6-4-12(5-7-15)14-10-13-8-9-19-16(13)20-11-14;1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;1-11(2,3)20-10(17)16-8-4-6-9(7-5-8)21-22(18,19)12(13,14)15/h3-5,10-14,16H,6-9H2,1-2H3,(H,27,28);3-5,10,12-14,17H,6-9,11H2,1-2H3,(H,26,27);8-12,15H,4-7H2,1-3H3,(H,19,20)(H,21,22);5-8H,1-4H3,(H,15,16);6,8H,4-5,7H2,1-3H3,(H,16,17)
• InChIKey: WDEZCYMNPRVQEO-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 302.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1724.81
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 161471939) is tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)NC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.CC(C)(C)OC(=O)NC1CCC(c2cnc3[nH]ccc3c2)CC1.CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.CN(C)C1CCC(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN(C)C1CCC(c2cnc3[nH]cc(C(=O)Cc4cccc(F)c4F)c3c2)CC1.

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

The InChIKey is WDEZCYMNPRVQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O.C23H25F2N3O.C18H25N3O2.C13H17BN2O2.C12H18F3NO5S/c1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26;1-28(2)17-8-6-14(7-9-17)16-10-18-19(13-27-23(18)26-12-16)21(29)11-15-4-3-5-20(24)22(15)25;1-18(2,3)23-17(22)21-15-6-4-12(5-7-15)14-10-13-8-9-19-16(13)20-11-14;1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;1-11(2,3)20-10(17)16-8-4-6-9(7-5-8)21-22(18,19)12(13,14)15/h3-5,10-14,16H,6-9H2,1-2H3,(H,27,28);3-5,10,12-14,17H,6-9,11H2,1-2H3,(H,26,27);8-12,15H,4-7H2,1-3H3,(H,19,20)(H,21,22);5-8H,1-4H3,(H,15,16);6,8H,4-5,7H2,1-3H3,(H,16,17).

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

tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1724.81 g/mol, XLogP of 19.39, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclohexyl]carbamate;2-(2,3-difluorophenyl)-1-[5-[4-(dimethylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]ethanone;4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161471939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).