1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen

C44H45F2N15O4 — CID 144729464

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen (PubChem CID 144729464) has the molecular formula C44H45F2N15O4 and a molecular weight of 885.94 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen
• PubChem CID: 144729464
• Molecular Formula: C44H45F2N15O4
• Molecular Weight: 885.94 g/mol
• Exact Mass: 885.37
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen
• SMILES: CC(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.O=C(C(=O)N1CCN(Cc2ccccn2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.[H][H].[H][H]
• InChI: InChI=1S/C23H22FN7O2.C21H19FN8O2.2H2/c1-15(16-5-3-2-4-6-16)29-9-11-30(12-10-29)23(33)21(32)17-13-25-20-19(17)18(24)14-26-22(20)31-8-7-27-28-31;22-16-12-25-20(30-6-5-26-27-30)18-17(16)15(11-24-18)19(31)21(32)29-9-7-28(8-10-29)13-14-3-1-2-4-23-14;;/h2-8,13-15,25H,9-12H2,1H3;1-6,11-12,24H,7-10,13H2;2*1H
• InChIKey: NBJMRPWXBZPHIU-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 212.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.94
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen?

The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen (CID 144729464) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen.

What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen?

The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen is CC(c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.O=C(C(=O)N1CCN(Cc2ccccn2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.[H][H].[H][H].

What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen?

The InChIKey is NBJMRPWXBZPHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2.C21H19FN8O2.2H2/c1-15(16-5-3-2-4-6-16)29-9-11-30(12-10-29)23(33)21(32)17-13-25-20-19(17)18(24)14-26-22(20)31-8-7-27-28-31;22-16-12-25-20(30-6-5-26-27-30)18-17(16)15(11-24-18)19(31)21(32)29-9-7-28(8-10-29)13-14-3-1-2-4-23-14;;/h2-8,13-15,25H,9-12H2,1H3;1-6,11-12,24H,7-10,13H2;2*1H.

What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen?

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen has a molecular weight of 885.94 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 15 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-phenylethyl)piperazin-1-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione;molecular hydrogen is sourced from PubChem (CID 144729464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).