3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

C94H79BN14O8 — CID 157139825

About 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate

3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 157139825) has the molecular formula C94H79BN14O8 and a molecular weight of 1543.57 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
• PubChem CID: 157139825
• Molecular Formula: C94H79BN14O8
• Molecular Weight: 1543.57 g/mol
• Exact Mass: 1542.63
• IUPAC Name: 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
• SMILES: CB(O)c1ccc(-c2cn([C@@H](c3ccccc3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)OC(C)C)cc3)cn(C(c3ccccc3)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc([N+](=O)[O-])nc3)cn([C@@H](c3ccccc3)c3ccccn3)c2c1
• InChI: InChI=1S/C34H30N4O3.C31H27BN4O2.C29H22N6O3/c1-21(2)40-34(39)26-15-13-24(14-16-26)28-20-38(33(25-10-6-5-7-11-25)29-12-8-9-17-35-29)30-18-27(19-36-32(28)30)31-22(3)37-41-23(31)4;1-20-29(21(2)38-35-20)24-17-28-30(34-18-24)26(22-12-14-25(15-13-22)32(3)37)19-36(28)31(23-9-5-4-6-10-23)27-11-7-8-16-33-27;1-18-27(19(2)38-33-18)22-14-25-28(32-16-22)23(21-11-12-26(31-15-21)35(36)37)17-34(25)29(20-8-4-3-5-9-20)24-10-6-7-13-30-24/h5-21,33H,1-4H3;4-19,31,37H,1-3H3;3-17,29H,1-2H3/t;31-;29-/m.00/s1
• InChIKey: AKBHSWBJIPKMPM-WUTOFNMSSA-N
• XLogP: 19.71
• TPSA: 272.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.57
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The IUPAC name of 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 157139825) is 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate.

What is the SMILES notation for 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The canonical SMILES for 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is CB(O)c1ccc(-c2cn([C@@H](c3ccccc3)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)OC(C)C)cc3)cn(C(c3ccccc3)c3ccccn3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc([N+](=O)[O-])nc3)cn([C@@H](c3ccccc3)c3ccccn3)c2c1.

What is the InChIKey of 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The InChIKey is AKBHSWBJIPKMPM-WUTOFNMSSA-N. The full InChI is InChI=1S/C34H30N4O3.C31H27BN4O2.C29H22N6O3/c1-21(2)40-34(39)26-15-13-24(14-16-26)28-20-38(33(25-10-6-5-7-11-25)29-12-8-9-17-35-29)30-18-27(19-36-32(28)30)31-22(3)37-41-23(31)4;1-20-29(21(2)38-35-20)24-17-28-30(34-18-24)26(22-12-14-25(15-13-22)32(3)37)19-36(28)31(23-9-5-4-6-10-23)27-11-7-8-16-33-27;1-18-27(19(2)38-33-18)22-14-25-28(32-16-22)23(21-11-12-26(31-15-21)35(36)37)17-34(25)29(20-8-4-3-5-9-20)24-10-6-7-13-30-24/h5-21,33H,1-4H3;4-19,31,37H,1-3H3;3-17,29H,1-2H3/t;31-;29-/m.00/s1.

What are the key properties of 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate?

3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 1543.57 g/mol, XLogP of 19.71, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[3-(6-nitro-3-pyridinyl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-methylborinic acid;propan-2-yl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(S)-phenyl(pyridin-2-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 157139825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).