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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine

C50H44F2N16O5 — CID 157487873

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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine

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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine (PubChem CID 157487873) has the molecular formula C50H44F2N16O5 and a molecular weight of 987.01 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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine.

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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine
• PubChem CID: 157487873
• Molecular Formula: C50H44F2N16O5
• Molecular Weight: 987.01 g/mol
• Exact Mass: 986.36
• 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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine
• SMILES: O=C(C(=O)N1CCC(n2ccnc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.c1ccc(-c2nccn2C2CCNCC2)cc1
• InChI: InChI=1S/C25H21FN8O2.C14H17N3.C11H6FN5O3/c26-19-15-29-24(34-13-9-30-31-34)21-20(19)18(14-28-21)22(35)25(36)32-10-6-17(7-11-32)33-12-8-27-23(33)16-4-2-1-3-5-16;1-2-4-12(5-3-1)14-16-10-11-17(14)13-6-8-15-9-7-13;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20/h1-5,8-9,12-15,17,28H,6-7,10-11H2;1-5,10-11,13,15H,6-9H2;1-4,13H,(H,19,20)
• InChIKey: BWXTYPQIDJTXHZ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 258.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.01
LogP ≤ 5	6.22
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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine?

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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine (CID 157487873) 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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine.

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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine?

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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine is O=C(C(=O)N1CCC(n2ccnc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(O)C(=O)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.c1ccc(-c2nccn2C2CCNCC2)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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine?

The InChIKey is BWXTYPQIDJTXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN8O2.C14H17N3.C11H6FN5O3/c26-19-15-29-24(34-13-9-30-31-34)21-20(19)18(14-28-21)22(35)25(36)32-10-6-17(7-11-32)33-12-8-27-23(33)16-4-2-1-3-5-16;1-2-4-12(5-3-1)14-16-10-11-17(14)13-6-8-15-9-7-13;12-6-4-14-10(17-2-1-15-16-17)8-7(6)5(3-13-8)9(18)11(19)20/h1-5,8-9,12-15,17,28H,6-7,10-11H2;1-5,10-11,13,15H,6-9H2;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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine?

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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine has a molecular weight of 987.01 g/mol, XLogP of 6.22, 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-(2-phenylimidazol-1-yl)piperidin-1-yl]ethane-1,2-dione;4-(2-phenylimidazol-1-yl)piperidine is sourced from PubChem (CID 157487873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).