[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate

C24H25N6O5P — CID 170008030

IUPAC[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(Cn2c(NC(=O)Cn3cccn3)nc3cc(C#N)ccc32)cc1
InChIInChI=1S/C24H25N6O5P/c1-3-33-36(32,34-4-2)35-20-9-6-18(7-10-20)16-30-22-11-8-19(15-25)14-21(22)27-24(30)28-23(31)17-29-13-5-12-26-29/h5-14H,3-4,16-17H2,1-2H3,(H,27,28,31)
InChIKeyNNMPGCBDZKSDBJ-UHFFFAOYSA-N
MW508.48 g/mol
LogP4.35
Rot. Bonds11

About [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate

[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate (PubChem CID 170008030) has the molecular formula C24H25N6O5P and a molecular weight of 508.48 g/mol. Its IUPAC name is [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate.

Molecular Properties

Compound Name[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate
PubChem CID170008030
Molecular FormulaC24H25N6O5P
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC Name[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(Cn2c(NC(=O)Cn3cccn3)nc3cc(C#N)ccc32)cc1
InChIInChI=1S/C24H25N6O5P/c1-3-33-36(32,34-4-2)35-20-9-6-18(7-10-20)16-30-22-11-8-19(15-25)14-21(22)27-24(30)28-23(31)17-29-13-5-12-26-29/h5-14H,3-4,16-17H2,1-2H3,(H,27,28,31)
InChIKeyNNMPGCBDZKSDBJ-UHFFFAOYSA-N
XLogP4.35
TPSA133.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate 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 [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate?
The IUPAC name of [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate (CID 170008030) is [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate.
What is the SMILES notation for [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate?
The canonical SMILES for [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate is CCOP(=O)(OCC)Oc1ccc(Cn2c(NC(=O)Cn3cccn3)nc3cc(C#N)ccc32)cc1.
What is the InChIKey of [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate?
The InChIKey is NNMPGCBDZKSDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N6O5P/c1-3-33-36(32,34-4-2)35-20-9-6-18(7-10-20)16-30-22-11-8-19(15-25)14-21(22)27-24(30)28-23(31)17-29-13-5-12-26-29/h5-14H,3-4,16-17H2,1-2H3,(H,27,28,31).
What are the key properties of [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate?
[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate has a molecular weight of 508.48 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate is sourced from PubChem (CID 170008030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).