5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

C28H28Cl2N6O3 — CID 18727887

About 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18727887) has the molecular formula C28H28Cl2N6O3 and a molecular weight of 567.48 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
• PubChem CID: 18727887
• Molecular Formula: C28H28Cl2N6O3
• Molecular Weight: 567.48 g/mol
• Exact Mass: 566.16
• IUPAC Name: 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)cc1)N1CCCC1
• InChI: InChI=1S/C28H28Cl2N6O3/c29-20-7-8-24(32-17-20)33-28(38)22-15-21(30)16-23(35-11-13-39-14-12-35)25(22)34-27(37)19-5-3-18(4-6-19)26(31)36-9-1-2-10-36/h3-8,15-17,31H,1-2,9-14H2,(H,34,37)(H,32,33,38)/b31-26-
• InChIKey: QNZFQOCWIMTMFL-ZXPTYKNPSA-N
• XLogP: 5.15
• TPSA: 110.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?

The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 18727887) is 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?

The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cc(Cl)cc2N2CCOCC2)cc1)N1CCCC1.

What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?

The InChIKey is QNZFQOCWIMTMFL-ZXPTYKNPSA-N. The full InChI is InChI=1S/C28H28Cl2N6O3/c29-20-7-8-24(32-17-20)33-28(38)22-15-21(30)16-23(35-11-13-39-14-12-35)25(22)34-27(37)19-5-3-18(4-6-19)26(31)36-9-1-2-10-36/h3-8,15-17,31H,1-2,9-14H2,(H,34,37)(H,32,33,38)/b31-26-.

What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?

5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 567.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18727887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).