3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide

C26H23FN6O4 — CID 10185463

IUPAC3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C26H23FN6O4/c1-28-24(35)20-13-19(30-31-20)16-7-8-18(27)21-17(14-29-22(16)21)23(34)26(37)33-11-9-32(10-12-33)25(36)15-5-3-2-4-6-15/h2-8,13-14,29H,9-12H2,1H3,(H,28,35)(H,30,31)
InChIKeyCQZHNHSIAOBOSX-UHFFFAOYSA-N
MW502.51 g/mol
LogP2.22
Rot. Bonds5

About 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 10185463) has the molecular formula C26H23FN6O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID10185463
Molecular FormulaC26H23FN6O4
Molecular Weight502.51 g/mol
Exact Mass502.18
IUPAC Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C26H23FN6O4/c1-28-24(35)20-13-19(30-31-20)16-7-8-18(27)21-17(14-29-22(16)21)23(34)26(37)33-11-9-32(10-12-33)25(36)15-5-3-2-4-6-15/h2-8,13-14,29H,9-12H2,1H3,(H,28,35)(H,30,31)
InChIKeyCQZHNHSIAOBOSX-UHFFFAOYSA-N
XLogP2.22
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 9934283
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CID 122678117
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CID 11690363
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CID 66575818
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CID 89458694
CID 89458694
CID 3054779
CID 3054779
CID 15951573
CID 15951573
CID 52934178
CID 52934178
CID 118888941
CID 118888941
CID 130301863
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CID 132169624
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CID 136188827
CID 136188827

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide (CID 10185463) is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide is CNC(=O)c1cc(-c2ccc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is CQZHNHSIAOBOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O4/c1-28-24(35)20-13-19(30-31-20)16-7-8-18(27)21-17(14-29-22(16)21)23(34)26(37)33-11-9-32(10-12-33)25(36)15-5-3-2-4-6-15/h2-8,13-14,29H,9-12H2,1H3,(H,28,35)(H,30,31).
What are the key properties of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide?
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 502.51 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 10185463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).