2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide

C35H39N9O4 — CID 170171047

IUPAC2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
SMILESCC(=O)Nc1cccc(-c2cnn(-c3cc(C(=O)Nc4nc5ccc(CN6CCN(C)CC6)cc5n4CC(C)(C)O)ccn3)c2)c1C=O
InChIInChI=1S/C35H39N9O4/c1-23(46)38-29-7-5-6-27(28(29)21-45)26-18-37-44(20-26)32-17-25(10-11-36-32)33(47)40-34-39-30-9-8-24(19-42-14-12-41(4)13-15-42)16-31(30)43(34)22-35(2,3)48/h5-11,16-18,20-21,48H,12-15,19,22H2,1-4H3,(H,38,46)(H,39,40,47)
InChIKeyOZOXSZHQNLYDDS-UHFFFAOYSA-N
MW649.76 g/mol
LogP3.83
Rot. Bonds10

About 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide

2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 170171047) has the molecular formula C35H39N9O4 and a molecular weight of 649.76 g/mol. Its IUPAC name is 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
PubChem CID170171047
Molecular FormulaC35H39N9O4
Molecular Weight649.76 g/mol
Exact Mass649.31
IUPAC Name2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
SMILESCC(=O)Nc1cccc(-c2cnn(-c3cc(C(=O)Nc4nc5ccc(CN6CCN(C)CC6)cc5n4CC(C)(C)O)ccn3)c2)c1C=O
InChIInChI=1S/C35H39N9O4/c1-23(46)38-29-7-5-6-27(28(29)21-45)26-18-37-44(20-26)32-17-25(10-11-36-32)33(47)40-34-39-30-9-8-24(19-42-14-12-41(4)13-15-42)16-31(30)43(34)22-35(2,3)48/h5-11,16-18,20-21,48H,12-15,19,22H2,1-4H3,(H,38,46)(H,39,40,47)
InChIKeyOZOXSZHQNLYDDS-UHFFFAOYSA-N
XLogP3.83
TPSA150.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-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 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide (CID 170171047) is 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide is CC(=O)Nc1cccc(-c2cnn(-c3cc(C(=O)Nc4nc5ccc(CN6CCN(C)CC6)cc5n4CC(C)(C)O)ccn3)c2)c1C=O.
What is the InChIKey of 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide?
The InChIKey is OZOXSZHQNLYDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O4/c1-23(46)38-29-7-5-6-27(28(29)21-45)26-18-37-44(20-26)32-17-25(10-11-36-32)33(47)40-34-39-30-9-8-24(19-42-14-12-41(4)13-15-42)16-31(30)43(34)22-35(2,3)48/h5-11,16-18,20-21,48H,12-15,19,22H2,1-4H3,(H,38,46)(H,39,40,47).
What are the key properties of 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide?
2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 649.76 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170171047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).