ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

C22H19Cl3N4O3 — CID 87826090

About ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate

ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (PubChem CID 87826090) has the molecular formula C22H19Cl3N4O3 and a molecular weight of 493.78 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• PubChem CID: 87826090
• Molecular Formula: C22H19Cl3N4O3
• Molecular Weight: 493.78 g/mol
• Exact Mass: 492.05
• IUPAC Name: ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cccnc1Cl
• InChI: InChI=1S/C22H19Cl3N4O3/c1-2-32-22(31)18(29-17-4-3-9-27-20(17)25)10-13-5-7-14(8-6-13)28-21(30)19-15(23)11-26-12-16(19)24/h3-9,11-12,18,29H,2,10H2,1H3,(H,28,30)
• InChIKey: NDJIEUIMZYWDAB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.78
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The IUPAC name of ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate (CID 87826090) is ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate.

What is the SMILES notation for ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The canonical SMILES for ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)Nc1cccnc1Cl.

What is the InChIKey of ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

The InChIKey is NDJIEUIMZYWDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N4O3/c1-2-32-22(31)18(29-17-4-3-9-27-20(17)25)10-13-5-7-14(8-6-13)28-21(30)19-15(23)11-26-12-16(19)24/h3-9,11-12,18,29H,2,10H2,1H3,(H,28,30).

What are the key properties of ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate?

ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate has a molecular weight of 493.78 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chloro-3-pyridinyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 87826090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).