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

C26H21FN6O4 — CID 15958736

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESO=C(Nc1cccnc1)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C26H21FN6O4/c27-19-15-30-22(24(35)31-17-7-4-8-28-13-17)21-20(19)18(14-29-21)23(34)26(37)33-11-9-32(10-12-33)25(36)16-5-2-1-3-6-16/h1-8,13-15,29H,9-12H2,(H,31,35)
InChIKeyNTBXQMJPFURLSD-UHFFFAOYSA-N
MW500.49 g/mol
LogP2.52
Rot. Bonds5

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

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (PubChem CID 15958736) has the molecular formula C26H21FN6O4 and a molecular weight of 500.49 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
PubChem CID15958736
Molecular FormulaC26H21FN6O4
Molecular Weight500.49 g/mol
Exact Mass500.16
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
SMILESO=C(Nc1cccnc1)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C26H21FN6O4/c27-19-15-30-22(24(35)31-17-7-4-8-28-13-17)21-20(19)18(14-29-21)23(34)26(37)33-11-9-32(10-12-33)25(36)16-5-2-1-3-6-16/h1-8,13-15,29H,9-12H2,(H,31,35)
InChIKeyNTBXQMJPFURLSD-UHFFFAOYSA-N
XLogP2.52
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide (CID 15958736) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-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-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is O=C(Nc1cccnc1)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-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
The InChIKey is NTBXQMJPFURLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O4/c27-19-15-30-22(24(35)31-17-7-4-8-28-13-17)21-20(19)18(14-29-21)23(34)26(37)33-11-9-32(10-12-33)25(36)16-5-2-1-3-6-16/h1-8,13-15,29H,9-12H2,(H,31,35).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide has a molecular weight of 500.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-pyridin-3-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 15958736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).