N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane

C23H22N6O4 — CID 158249650

IUPACN-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane
SMILESC.NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIInChI=1S/C22H18N6O4.CH4/c23-20(29)18(12-13-4-6-15(7-5-13)28(31)32)26-22(30)16-2-1-3-17-19(16)27-21(25-17)14-8-10-24-11-9-14;/h1-11,18H,12H2,(H2,23,29)(H,25,27)(H,26,30);1H4/t18-;/m1./s1
InChIKeyGGOAZOQVXMCNHR-GMUIIQOCSA-N
MW446.47 g/mol
LogP3.00
Rot. Bonds7

About N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane

N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane (PubChem CID 158249650) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane.

Molecular Properties

Compound NameN-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane
PubChem CID158249650
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC NameN-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane
SMILESC.NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIInChI=1S/C22H18N6O4.CH4/c23-20(29)18(12-13-4-6-15(7-5-13)28(31)32)26-22(30)16-2-1-3-17-19(16)27-21(25-17)14-8-10-24-11-9-14;/h1-11,18H,12H2,(H2,23,29)(H,25,27)(H,26,30);1H4/t18-;/m1./s1
InChIKeyGGOAZOQVXMCNHR-GMUIIQOCSA-N
XLogP3.00
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane
CID 157227610
N-[1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 18685970
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990
2-(1H-indazol-3-yl)-N-[(4-nitrophenyl)methyl]-1H-benzimidazole-4-carboxamide
CID 135750644
N-[1-amino-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685998
N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 76739470
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59879984
N-(3,4-dihydropyridin-6-yl)-2-(4-ethylphenyl)-1H-benzimidazole-4-carboxamide
CID 90878232
N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide
CID 10937797
N-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 59880041
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
N-[1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18686024

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane?
The IUPAC name of N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane (CID 158249650) is N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane.
What is the SMILES notation for N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane?
The canonical SMILES for N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane is C.NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12.
What is the InChIKey of N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane?
The InChIKey is GGOAZOQVXMCNHR-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H18N6O4.CH4/c23-20(29)18(12-13-4-6-15(7-5-13)28(31)32)26-22(30)16-2-1-3-17-19(16)27-21(25-17)14-8-10-24-11-9-14;/h1-11,18H,12H2,(H2,23,29)(H,25,27)(H,26,30);1H4/t18-;/m1./s1.
What are the key properties of N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane?
N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane has a molecular weight of 446.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide;methane is sourced from PubChem (CID 158249650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).