1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione

C29H23FN8O2 — CID 24875010

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione (PubChem CID 24875010) has the molecular formula C29H23FN8O2 and a molecular weight of 534.56 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 24875010
• Molecular Formula: C29H23FN8O2
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.19
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCC(c2nc3ccccc3n2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C29H23FN8O2/c30-21-17-32-28(37-15-12-33-35-37)25-24(21)20(16-31-25)26(39)29(40)36-13-10-18(11-14-36)27-34-22-8-4-5-9-23(22)38(27)19-6-2-1-3-7-19/h1-9,12,15-18,31H,10-11,13-14H2
• InChIKey: ROPNIJAVOVABGR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione (CID 24875010) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCC(c2nc3ccccc3n2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione?

The InChIKey is ROPNIJAVOVABGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN8O2/c30-21-17-32-28(37-15-12-33-35-37)25-24(21)20(16-31-25)26(39)29(40)36-13-10-18(11-14-36)27-34-22-8-4-5-9-23(22)38(27)19-6-2-1-3-7-19/h1-9,12,15-18,31H,10-11,13-14H2.

What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione?

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione has a molecular weight of 534.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24875010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).