5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide

C23H20Cl2FN5O3 — CID 10229005

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide (PubChem CID 10229005) has the molecular formula C23H20Cl2FN5O3 and a molecular weight of 504.35 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide
• PubChem CID: 10229005
• Molecular Formula: C23H20Cl2FN5O3
• Molecular Weight: 504.35 g/mol
• Exact Mass: 503.09
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
• InChI: InChI=1S/C23H20Cl2FN5O3/c1-31(2)21(27)12-4-6-15(17(26)8-12)22(32)30-20-16(9-14(25)10-18(20)34-3)23(33)29-19-7-5-13(24)11-28-19/h4-11,27H,1-3H3,(H,30,32)(H,28,29,33)/b27-21-
• InChIKey: KWTVBCBCPYSYLF-MEFGMAGPSA-N
• XLogP: 4.93
• TPSA: 107.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.35
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide (CID 10229005) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide?

The InChIKey is KWTVBCBCPYSYLF-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O3/c1-31(2)21(27)12-4-6-15(17(26)8-12)22(32)30-20-16(9-14(25)10-18(20)34-3)23(33)29-19-7-5-13(24)11-28-19/h4-11,27H,1-3H3,(H,30,32)(H,28,29,33)/b27-21-.

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide?

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide has a molecular weight of 504.35 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 10229005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).