7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane

C37H28Br3F3N12O5 — CID 157285861

About 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane

7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane (PubChem CID 157285861) has the molecular formula C37H28Br3F3N12O5 and a molecular weight of 1017.42 g/mol. Its IUPAC name is 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane.

Molecular Properties

• Compound Name: 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane
• PubChem CID: 157285861
• Molecular Formula: C37H28Br3F3N12O5
• Molecular Weight: 1017.42 g/mol
• Exact Mass: 1013.98
• IUPAC Name: 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane
• SMILES: C.Fc1cnc(Br)c2[nH]ccc12.O=C(C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(Br)ncc(F)c12
• InChI: InChI=1S/C20H16BrFN8O2.C9H4BrFN2O3.C7H4BrFN2.CH4/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(31)19(32)28-6-8-29(9-7-28)20-25-26-27-30(20)12-4-2-1-3-5-12;10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16;8-7-6-4(1-2-10-6)5(9)3-11-7;/h1-5,10-11,23H,6-9H2;1-2,12H,(H,15,16);1-3,10H;1H4
• InChIKey: BAFMARMETOLVHR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 224.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.42
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane?

The IUPAC name of 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane (CID 157285861) is 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane.

What is the SMILES notation for 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane?

The canonical SMILES for 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane is C.Fc1cnc(Br)c2[nH]ccc12.O=C(C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1)c1c[nH]c2c(Br)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(Br)ncc(F)c12.

What is the InChIKey of 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane?

The InChIKey is BAFMARMETOLVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN8O2.C9H4BrFN2O3.C7H4BrFN2.CH4/c21-18-16-15(14(22)11-24-18)13(10-23-16)17(31)19(32)28-6-8-29(9-7-28)20-25-26-27-30(20)12-4-2-1-3-5-12;10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16;8-7-6-4(1-2-10-6)5(9)3-11-7;/h1-5,10-11,23H,6-9H2;1-2,12H,(H,15,16);1-3,10H;1H4.

What are the key properties of 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane?

7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane has a molecular weight of 1017.42 g/mol, XLogP of 6.80, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridine;2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;methane is sourced from PubChem (CID 157285861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).