5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine

C49H39BrF2N18O — CID 162125194

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162125194) has the molecular formula C49H39BrF2N18O and a molecular weight of 1013.88 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162125194
• Molecular Formula: C49H39BrF2N18O
• Molecular Weight: 1013.88 g/mol
• Exact Mass: 1012.27
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: Brc1cnc2[nH]ccc2c1.C(=C/n1cncn1)\c1cnc2[nH]ccc2c1.Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(CCn4cncn4)cc23)c1F.c1ncn(CCc2cnc3[nH]ccc3c2)n1
• InChI: InChI=1S/C20H14F2N6O.C11H11N5.C11H9N5.C7H5BrN2/c21-17-3-1-2-13(18(17)22)16-9-27-29-19(16)15-8-25-20-14(15)6-12(7-24-20)4-5-28-11-23-10-26-28;2*1-3-13-11-10(1)5-9(6-14-11)2-4-16-8-12-7-15-16;8-6-3-5-1-2-9-7(5)10-4-6/h1-3,6-11H,4-5H2,(H,24,25);1,3,5-8H,2,4H2,(H,13,14);1-8H,(H,13,14);1-4H,(H,9,10)/b;;4-2+
• InChIKey: ZHXVBTSPVHXYMC-LLMIBPSBSA-N
• XLogP: 9.50
• TPSA: 232.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.88
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine (CID 162125194) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]ccc2c1.C(=C/n1cncn1)\c1cnc2[nH]ccc2c1.Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(CCn4cncn4)cc23)c1F.c1ncn(CCc2cnc3[nH]ccc3c2)n1.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ZHXVBTSPVHXYMC-LLMIBPSBSA-N. The full InChI is InChI=1S/C20H14F2N6O.C11H11N5.C11H9N5.C7H5BrN2/c21-17-3-1-2-13(18(17)22)16-9-27-29-19(16)15-8-25-20-14(15)6-12(7-24-20)4-5-28-11-23-10-26-28;2*1-3-13-11-10(1)5-9(6-14-11)2-4-16-8-12-7-15-16;8-6-3-5-1-2-9-7(5)10-4-6/h1-3,6-11H,4-5H2,(H,24,25);1,3,5-8H,2,4H2,(H,13,14);1-8H,(H,13,14);1-4H,(H,9,10)/b;;4-2+;.

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine?

5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1013.88 g/mol, XLogP of 9.50, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole;5-[(E)-2-(1,2,4-triazol-1-yl)ethenyl]-1H-pyrrolo[2,3-b]pyridine;5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162125194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).