2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine

C65H56BrF3N18O12 — CID 159873554

About 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine

2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine (PubChem CID 159873554) has the molecular formula C65H56BrF3N18O12 and a molecular weight of 1418.17 g/mol. Its IUPAC name is 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine.

Molecular Properties

• Compound Name: 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine
• PubChem CID: 159873554
• Molecular Formula: C65H56BrF3N18O12
• Molecular Weight: 1418.17 g/mol
• Exact Mass: 1416.35
• IUPAC Name: 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine
• SMILES: CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1.CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)O)c[nH]c23)n[nH]1.O=C(O)C(=O)c1c[nH]c2c(Br)ncc(F)c12.c1ccc(-c2[nH]ncc2N2CCNCC2)cc1
• InChI: InChI=1S/C28H25FN8O4.C15H11FN4O5.C13H16N4.C9H4BrFN2O3/c1-2-41-28(40)20-12-19(33-34-20)24-25-22(18(29)14-31-24)17(13-30-25)26(38)27(39)37-10-8-36(9-11-37)21-15-32-35-23(21)16-6-4-3-5-7-16;1-2-25-15(24)9-3-8(19-20-9)11-12-10(7(16)5-18-11)6(4-17-12)13(21)14(22)23;1-2-4-11(5-3-1)13-12(10-15-16-13)17-8-6-14-7-9-17;10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16/h3-7,12-15,30H,2,8-11H2,1H3,(H,32,35)(H,33,34);3-5,17H,2H2,1H3,(H,19,20)(H,22,23);1-5,10,14H,6-9H2,(H,15,16);1-2,12H,(H,15,16)
• InChIKey: NSPPCVBBWXAZFA-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 417.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.17
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine?

The IUPAC name of 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine (CID 159873554) is 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine.

What is the SMILES notation for 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine?

The canonical SMILES for 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine is CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1.CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)O)c[nH]c23)n[nH]1.O=C(O)C(=O)c1c[nH]c2c(Br)ncc(F)c12.c1ccc(-c2[nH]ncc2N2CCNCC2)cc1.

What is the InChIKey of 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine?

The InChIKey is NSPPCVBBWXAZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O4.C15H11FN4O5.C13H16N4.C9H4BrFN2O3/c1-2-41-28(40)20-12-19(33-34-20)24-25-22(18(29)14-31-24)17(13-30-25)26(38)27(39)37-10-8-36(9-11-37)21-15-32-35-23(21)16-6-4-3-5-7-16;1-2-25-15(24)9-3-8(19-20-9)11-12-10(7(16)5-18-11)6(4-17-12)13(21)14(22)23;1-2-4-11(5-3-1)13-12(10-15-16-13)17-8-6-14-7-9-17;10-8-6-5(4(11)2-13-8)3(1-12-6)7(14)9(15)16/h3-7,12-15,30H,2,8-11H2,1H3,(H,32,35)(H,33,34);3-5,17H,2H2,1H3,(H,19,20)(H,22,23);1-5,10,14H,6-9H2,(H,15,16);1-2,12H,(H,15,16).

What are the key properties of 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine?

2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine has a molecular weight of 1418.17 g/mol, XLogP of 7.94, 16 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetic acid;2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;ethyl 3-[4-fluoro-3-[2-oxo-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate;1-(5-phenyl-1H-pyrazol-4-yl)piperazine is sourced from PubChem (CID 159873554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).