2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide

C21H17F2N5O4 — CID 56570331

IUPAC2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide
SMILESCC(Nc1ccc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C21H17F2N5O4/c1-11(16-4-2-3-7-25-16)26-17-6-5-12(8-19(17)28(31)32)21(30)27-18-9-13(20(24)29)14(22)10-15(18)23/h2-11,26H,1H3,(H2,24,29)(H,27,30)
InChIKeyVPOHWSYYFXIASC-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.79
Rot. Bonds7

About 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide

2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide (PubChem CID 56570331) has the molecular formula C21H17F2N5O4 and a molecular weight of 441.39 g/mol. Its IUPAC name is 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide
PubChem CID56570331
Molecular FormulaC21H17F2N5O4
Molecular Weight441.39 g/mol
Exact Mass441.12
IUPAC Name2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide
SMILESCC(Nc1ccc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)cc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C21H17F2N5O4/c1-11(16-4-2-3-7-25-16)26-17-6-5-12(8-19(17)28(31)32)21(30)27-18-9-13(20(24)29)14(22)10-15(18)23/h2-11,26H,1H3,(H2,24,29)(H,27,30)
InChIKeyVPOHWSYYFXIASC-UHFFFAOYSA-N
XLogP3.79
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.79
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 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide 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

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
N-[(2R)-1-amino-1-oxopropan-2-yl]-N-methyl-3-nitro-4-[[(1S)-1-pyridin-2-ylethyl]amino]benzamide
CID 99781849
N-[2-(methylamino)propyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 120826536
N-[1-(aminomethyl)cyclopentyl]-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119565077
N'-[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 55997944
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
N-(2-amino-1-cyclopropylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide;dihydrochloride
CID 119613099
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66102193
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
2,4-difluoro-5-(1-pyridin-2-ylethylamino)benzoic acid
CID 43737120

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide?
The IUPAC name of 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide (CID 56570331) is 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide.
What is the SMILES notation for 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide?
The canonical SMILES for 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide is CC(Nc1ccc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)cc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide?
The InChIKey is VPOHWSYYFXIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O4/c1-11(16-4-2-3-7-25-16)26-17-6-5-12(8-19(17)28(31)32)21(30)27-18-9-13(20(24)29)14(22)10-15(18)23/h2-11,26H,1H3,(H2,24,29)(H,27,30).
What are the key properties of 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide?
2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide has a molecular weight of 441.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]benzamide is sourced from PubChem (CID 56570331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).