3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide

C21H22FN7O4 — CID 59113403

About 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide

3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide (PubChem CID 59113403) has the molecular formula C21H22FN7O4 and a molecular weight of 455.45 g/mol. Its IUPAC name is 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
• PubChem CID: 59113403
• Molecular Formula: C21H22FN7O4
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.17
• IUPAC Name: 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)N(C)C)[nH]n4)ncc(F)c23)CC1
• InChI: InChI=1S/C21H22FN7O4/c1-11(30)28-4-6-29(7-5-28)21(33)19(31)12-9-23-18-16(12)13(22)10-24-17(18)14-8-15(26-25-14)20(32)27(2)3/h8-10,23H,4-7H2,1-3H3,(H,25,26)
• InChIKey: LJRUDVPLPOEHHQ-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide (CID 59113403) is 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide is CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cc(C(=O)N(C)C)[nH]n4)ncc(F)c23)CC1.

What is the InChIKey of 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide?

The InChIKey is LJRUDVPLPOEHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O4/c1-11(30)28-4-6-29(7-5-28)21(33)19(31)12-9-23-18-16(12)13(22)10-24-17(18)14-8-15(26-25-14)20(32)27(2)3/h8-10,23H,4-7H2,1-3H3,(H,25,26).

What are the key properties of 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide?

3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide has a molecular weight of 455.45 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 59113403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).