[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

C23H23FN7O7P — CID 147049692

About [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 147049692) has the molecular formula C23H23FN7O7P and a molecular weight of 559.45 g/mol. Its IUPAC name is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 147049692
• Molecular Formula: C23H23FN7O7P
• Molecular Weight: 559.45 g/mol
• Exact Mass: 559.14
• IUPAC Name: [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate
• SMILES: O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(COP(=O)(O)O)c2c(N3CCN=N3)ncc(F)c12
• InChI: InChI=1S/C23H23FN7O7P/c24-17-12-25-21(31-7-6-26-27-31)19-18(17)16(13-30(19)14-38-39(35,36)37)20(32)23(34)29-10-8-28(9-11-29)22(33)15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H2,35,36,37)
• InChIKey: BBBDEORCPWRJDG-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 170.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate (CID 147049692) is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cn(COP(=O)(O)O)c2c(N3CCN=N3)ncc(F)c12.

What is the InChIKey of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?

The InChIKey is BBBDEORCPWRJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN7O7P/c24-17-12-25-21(31-7-6-26-27-31)19-18(17)16(13-30(19)14-38-39(35,36)37)20(32)23(34)29-10-8-28(9-11-29)22(33)15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2,(H2,35,36,37).

What are the key properties of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate?

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 559.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-7-(4,5-dihydrotriazol-1-yl)-4-fluoropyrrolo[2,3-c]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 147049692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).