5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide

C23H15ClN4O3 — CID 59020945

IUPAC5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1
InChIInChI=1S/C23H15ClN4O3/c1-4-14-5-10-20(26-13-14)27-23(30)18-11-16(24)12-19(31-3)21(18)28-22(29)15-6-8-17(25-2)9-7-15/h1,5-13H,3H3,(H,28,29)(H,26,27,30)
InChIKeyWDGDWQOBAGXVLP-UHFFFAOYSA-N
MW430.85 g/mol
LogP4.78
Rot. Bonds5

About 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide

5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide (PubChem CID 59020945) has the molecular formula C23H15ClN4O3 and a molecular weight of 430.85 g/mol. Its IUPAC name is 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
PubChem CID59020945
Molecular FormulaC23H15ClN4O3
Molecular Weight430.85 g/mol
Exact Mass430.08
IUPAC Name5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1
InChIInChI=1S/C23H15ClN4O3/c1-4-14-5-10-20(26-13-14)27-23(30)18-11-16(24)12-19(31-3)21(18)28-22(29)15-6-8-17(25-2)9-7-15/h1,5-13H,3H3,(H,28,29)(H,26,27,30)
InChIKeyWDGDWQOBAGXVLP-UHFFFAOYSA-N
XLogP4.78
TPSA84.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide 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

5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
CID 142175077
5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide
CID 142175187
5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide
CID 59020977
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 59020758
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 18727880
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 10185995
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
CID 59020919
N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728074
1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
CID 10281147
5-chloro-N-(4-ethynylphenyl)-3-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020874
acetylene;2-benzamido-5-chloro-N-(5-ethynyl-2-pyridinyl)benzamide
CID 142175051

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide?
The IUPAC name of 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide (CID 59020945) is 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide is [C-]#[N+]c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1.
What is the InChIKey of 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide?
The InChIKey is WDGDWQOBAGXVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O3/c1-4-14-5-10-20(26-13-14)27-23(30)18-11-16(24)12-19(31-3)21(18)28-22(29)15-6-8-17(25-2)9-7-15/h1,5-13H,3H3,(H,28,29)(H,26,27,30).
What are the key properties of 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide?
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide has a molecular weight of 430.85 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide is sourced from PubChem (CID 59020945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).