2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine

C52H44F2N16O5 — CID 158057891

About 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine

2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine (PubChem CID 158057891) has the molecular formula C52H44F2N16O5 and a molecular weight of 1011.03 g/mol. Its IUPAC name is 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine.

Molecular Properties

• Compound Name: 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine
• PubChem CID: 158057891
• Molecular Formula: C52H44F2N16O5
• Molecular Weight: 1011.03 g/mol
• Exact Mass: 1010.36
• IUPAC Name: 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine
• SMILES: O=C(C(=O)N1CCN(c2ncccc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.c1ccc(-c2cccnc2N2CCNCC2)cc1
• InChI: InChI=1S/C26H21FN8O2.C15H17N3.C11H6FN5O3/c27-20-16-30-25(35-10-9-31-32-35)22-21(20)19(15-29-22)23(36)26(37)34-13-11-33(12-14-34)24-18(7-4-8-28-24)17-5-2-1-3-6-17;1-2-5-13(6-3-1)14-7-4-8-17-15(14)18-11-9-16-10-12-18;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20/h1-10,15-16,29H,11-14H2;1-8,16H,9-12H2;1-4,13H,(H,19,20)
• InChIKey: FKHDWRVYTCRVTL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 254.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.03
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine?

The IUPAC name of 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine (CID 158057891) is 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine.

What is the SMILES notation for 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine?

The canonical SMILES for 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine is O=C(C(=O)N1CCN(c2ncccc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.c1ccc(-c2cccnc2N2CCNCC2)cc1.

What is the InChIKey of 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine?

The InChIKey is FKHDWRVYTCRVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN8O2.C15H17N3.C11H6FN5O3/c27-20-16-30-25(35-10-9-31-32-35)22-21(20)19(15-29-22)23(36)26(37)34-13-11-33(12-14-34)24-18(7-4-8-28-24)17-5-2-1-3-6-17;1-2-5-13(6-3-1)14-7-4-8-17-15(14)18-11-9-16-10-12-18;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20/h1-10,15-16,29H,11-14H2;1-8,16H,9-12H2;1-4,13H,(H,19,20).

What are the key properties of 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine?

2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine has a molecular weight of 1011.03 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione;1-(3-phenyl-2-pyridinyl)piperazine is sourced from PubChem (CID 158057891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).