3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

C22H20FN5O4 — CID 15958923

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCNC(=O)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H20FN5O4/c1-24-20(30)18-17-16(15(23)12-26-18)14(11-25-17)19(29)22(32)28-9-7-27(8-10-28)21(31)13-5-3-2-4-6-13/h2-6,11-12,25H,7-10H2,1H3,(H,24,30)
InChIKeyWZSGGXYLZMXILD-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.23
Rot. Bonds4

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 15958923) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID15958923
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESCNC(=O)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C22H20FN5O4/c1-24-20(30)18-17-16(15(23)12-26-18)14(11-25-17)19(29)22(32)28-9-7-27(8-10-28)21(31)13-5-3-2-4-6-13/h2-6,11-12,25H,7-10H2,1H3,(H,24,30)
InChIKeyWZSGGXYLZMXILD-UHFFFAOYSA-N
XLogP1.23
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 15958923) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is CNC(=O)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is WZSGGXYLZMXILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-24-20(30)18-17-16(15(23)12-26-18)14(11-25-17)19(29)22(32)28-9-7-27(8-10-28)21(31)13-5-3-2-4-6-13/h2-6,11-12,25H,7-10H2,1H3,(H,24,30).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 437.43 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 15958923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).