[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate

C51H47F6N7O4 — CID 130278928

About [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate

[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate (PubChem CID 130278928) has the molecular formula C51H47F6N7O4 and a molecular weight of 935.97 g/mol. Its IUPAC name is [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate
• PubChem CID: 130278928
• Molecular Formula: C51H47F6N7O4
• Molecular Weight: 935.97 g/mol
• Exact Mass: 935.36
• IUPAC Name: [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cccnc3)cn(CC3CCC(F)(F)C(COC(=O)c4ccc(-c5cn(CC6(F)CCC(F)(F)CC6)c6cc(-c7c(C)noc7C)cnc56)cc4F)C3)c2c1
• InChI: InChI=1S/C51H47F6N7O4/c1-28-44(30(3)67-61-28)35-18-42-47(60-21-35)40(34-6-5-15-58-20-34)24-63(42)23-32-9-10-51(56,57)37(16-32)26-66-48(65)38-8-7-33(17-41(38)52)39-25-64(27-49(53)11-13-50(54,55)14-12-49)43-19-36(22-59-46(39)43)45-29(2)62-68-31(45)4/h5-8,15,17-22,24-25,32,37H,9-14,16,23,26-27H2,1-4H3
• InChIKey: DATKYUADKVVEDB-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 126.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.97
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate?

The IUPAC name of [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate (CID 130278928) is [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate.

What is the SMILES notation for [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate?

The canonical SMILES for [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate is Cc1noc(C)c1-c1cnc2c(-c3cccnc3)cn(CC3CCC(F)(F)C(COC(=O)c4ccc(-c5cn(CC6(F)CCC(F)(F)CC6)c6cc(-c7c(C)noc7C)cnc56)cc4F)C3)c2c1.

What is the InChIKey of [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate?

The InChIKey is DATKYUADKVVEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47F6N7O4/c1-28-44(30(3)67-61-28)35-18-42-47(60-21-35)40(34-6-5-15-58-20-34)24-63(42)23-32-9-10-51(56,57)37(16-32)26-66-48(65)38-8-7-33(17-41(38)52)39-25-64(27-49(53)11-13-50(54,55)14-12-49)43-19-36(22-59-46(39)43)45-29(2)62-68-31(45)4/h5-8,15,17-22,24-25,32,37H,9-14,16,23,26-27H2,1-4H3.

What are the key properties of [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate?

[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate has a molecular weight of 935.97 g/mol, XLogP of 12.62, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridin-3-ylpyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2-difluorocyclohexyl]methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 130278928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).