2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide

C71H63Cl3F3N15O9 — CID 157407242

About 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide

2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 157407242) has the molecular formula C71H63Cl3F3N15O9 and a molecular weight of 1433.73 g/mol. Its IUPAC name is 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
• PubChem CID: 157407242
• Molecular Formula: C71H63Cl3F3N15O9
• Molecular Weight: 1433.73 g/mol
• Exact Mass: 1431.40
• IUPAC Name: 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide
• SMILES: C/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
• InChI: InChI=1S/C24H22ClN5O3.C24H24ClN5O3.C23H17ClF3N5O3/c1-33-18-8-9-20(19(13-18)24(32)29-21-10-7-17(25)14-27-21)28-23(31)16-5-3-15(4-6-16)22(26)30-11-2-12-30;1-26-22(30(2)3)15-5-7-16(8-6-15)23(31)28-20-11-10-18(33-4)13-19(20)24(32)29-21-12-9-17(25)14-27-21;24-15-5-8-19(29-12-15)31-22(34)17-11-16(35-23(25,26)27)6-7-18(17)30-21(33)14-3-1-13(2-4-14)20(28)32-9-10-32/h3-10,13-14,26H,2,11-12H2,1H3,(H,28,31)(H,27,29,32);5-14H,1-4H3,(H,28,31)(H,27,29,32);1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34)/b2*26-22-;28-20-
• InChIKey: BNWDQZHOBYPMKY-KTCQHDRSSA-N
• XLogP: 13.24
• TPSA: 310.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1433.73
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?

The IUPAC name of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide (CID 157407242) is 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide.

What is the SMILES notation for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?

The canonical SMILES for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide is C/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1.

What is the InChIKey of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?

The InChIKey is BNWDQZHOBYPMKY-KTCQHDRSSA-N. The full InChI is InChI=1S/C24H22ClN5O3.C24H24ClN5O3.C23H17ClF3N5O3/c1-33-18-8-9-20(19(13-18)24(32)29-21-10-7-17(25)14-27-21)28-23(31)16-5-3-15(4-6-16)22(26)30-11-2-12-30;1-26-22(30(2)3)15-5-7-16(8-6-15)23(31)28-20-11-10-18(33-4)13-19(20)24(32)29-21-12-9-17(25)14-27-21;24-15-5-8-19(29-12-15)31-22(34)17-11-16(35-23(25,26)27)6-7-18(17)30-21(33)14-3-1-13(2-4-14)20(28)32-9-10-32/h3-10,13-14,26H,2,11-12H2,1H3,(H,28,31)(H,27,29,32);5-14H,1-4H3,(H,28,31)(H,27,29,32);1-8,11-12,28H,9-10H2,(H,30,33)(H,29,31,34)/b2*26-22-;28-20-.

What are the key properties of 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide?

2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 1433.73 g/mol, XLogP of 13.24, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-(trifluoromethoxy)benzamide;N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(N,N,N'-trimethylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 157407242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).