tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

C63H49F6N9O6 — CID 157458613

About tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 157458613) has the molecular formula C63H49F6N9O6 and a molecular weight of 1142.13 g/mol. Its IUPAC name is tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 157458613
• Molecular Formula: C63H49F6N9O6
• Molecular Weight: 1142.13 g/mol
• Exact Mass: 1141.37
• IUPAC Name: tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)Oc1ccc(F)c(C=O)c1F.CC(c1c(F)ccc(O)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12.Oc1ccc(F)c(Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1F.c1cncc(-c2cnc3[nH]ccc3c2)c1
• InChI: InChI=1S/C20H15F2N3O.C19H13F2N3O.C12H12F2O4.C12H9N3/c1-11(18-16(21)4-5-17(26)19(18)22)15-10-25-20-14(15)7-13(9-24-20)12-3-2-6-23-8-12;20-16-3-4-17(25)18(21)15(16)7-13-10-24-19-14(13)6-12(9-23-19)11-2-1-5-22-8-11;1-12(2,3)18-11(16)17-9-5-4-8(13)7(6-15)10(9)14;1-2-10(7-13-4-1)11-6-9-3-5-14-12(9)15-8-11/h2-11,26H,1H3,(H,24,25);1-6,8-10,25H,7H2,(H,23,24);4-6H,1-3H3;1-8H,(H,14,15)
• InChIKey: BTQSOXCAJYPRIP-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 217.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.13
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 157458613) is tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)Oc1ccc(F)c(C=O)c1F.CC(c1c(F)ccc(O)c1F)c1c[nH]c2ncc(-c3cccnc3)cc12.Oc1ccc(F)c(Cc2c[nH]c3ncc(-c4cccnc4)cc23)c1F.c1cncc(-c2cnc3[nH]ccc3c2)c1.

What is the InChIKey of tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is BTQSOXCAJYPRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O.C19H13F2N3O.C12H12F2O4.C12H9N3/c1-11(18-16(21)4-5-17(26)19(18)22)15-10-25-20-14(15)7-13(9-24-20)12-3-2-6-23-8-12;20-16-3-4-17(25)18(21)15(16)7-13-10-24-19-14(13)6-12(9-23-19)11-2-1-5-22-8-11;1-12(2,3)18-11(16)17-9-5-4-8(13)7(6-15)10(9)14;1-2-10(7-13-4-1)11-6-9-3-5-14-12(9)15-8-11/h2-11,26H,1H3,(H,24,25);1-6,8-10,25H,7H2,(H,23,24);4-6H,1-3H3;1-8H,(H,14,15).

What are the key properties of tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?

tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1142.13 g/mol, XLogP of 14.68, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2,4-difluoro-3-formylphenyl) carbonate;2,4-difluoro-3-[1-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]phenol;2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157458613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).