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

C26H25N7O5 — CID 15958811

IUPAC1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H25N7O5/c1-27-24(35)18-8-9-33(30-18)23-21-20(19(38-2)15-29-23)17(14-28-21)22(34)26(37)32-12-10-31(11-13-32)25(36)16-6-4-3-5-7-16/h3-9,14-15,28H,10-13H2,1-2H3,(H,27,35)
InChIKeyUFCXULFEPZYXFV-UHFFFAOYSA-N
MW515.53 g/mol
LogP1.28
Rot. Bonds6

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

1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide (PubChem CID 15958811) has the molecular formula C26H25N7O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide
PubChem CID15958811
Molecular FormulaC26H25N7O5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Name1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C26H25N7O5/c1-27-24(35)18-8-9-33(30-18)23-21-20(19(38-2)15-29-23)17(14-28-21)22(34)26(37)32-12-10-31(11-13-32)25(36)16-6-4-3-5-7-16/h3-9,14-15,28H,10-13H2,1-2H3,(H,27,35)
InChIKeyUFCXULFEPZYXFV-UHFFFAOYSA-N
XLogP1.28
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide (CID 15958811) is 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide?
The InChIKey is UFCXULFEPZYXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O5/c1-27-24(35)18-8-9-33(30-18)23-21-20(19(38-2)15-29-23)17(14-28-21)22(34)26(37)32-12-10-31(11-13-32)25(36)16-6-4-3-5-7-16/h3-9,14-15,28H,10-13H2,1-2H3,(H,27,35).
What are the key properties of 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide?
1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide has a molecular weight of 515.53 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 15958811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).