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

C25H22FN7O4 — CID 15958785

IUPAC3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C25H22FN7O4/c1-27-23(35)18-11-17(30-31-18)20-21-19(16(26)13-29-20)15(12-28-21)22(34)25(37)33-9-7-32(8-10-33)24(36)14-5-3-2-4-6-14/h2-6,11-13,28H,7-10H2,1H3,(H,27,35)(H,30,31)
InChIKeyRQEHECFCYWRCQF-UHFFFAOYSA-N
MW503.49 g/mol
LogP1.62
Rot. Bonds5

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

3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 15958785) has the molecular formula C25H22FN7O4 and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID15958785
Molecular FormulaC25H22FN7O4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C25H22FN7O4/c1-27-23(35)18-11-17(30-31-18)20-21-19(16(26)13-29-20)15(12-28-21)22(34)25(37)33-9-7-32(8-10-33)24(36)14-5-3-2-4-6-14/h2-6,11-13,28H,7-10H2,1H3,(H,27,35)(H,30,31)
InChIKeyRQEHECFCYWRCQF-UHFFFAOYSA-N
XLogP1.62
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide (CID 15958785) is 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-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-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide is CNC(=O)c1cc(-c2ncc(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-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is RQEHECFCYWRCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O4/c1-27-23(35)18-11-17(30-31-18)20-21-19(16(26)13-29-20)15(12-28-21)22(34)25(37)33-9-7-32(8-10-33)24(36)14-5-3-2-4-6-14/h2-6,11-13,28H,7-10H2,1H3,(H,27,35)(H,30,31).
What are the key properties of 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide?
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 503.49 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15958785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).