ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C19H22ClF3N4O3 — CID 27888922

About ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 27888922) has the molecular formula C19H22ClF3N4O3 and a molecular weight of 446.86 g/mol. Its IUPAC name is ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 27888922
• Molecular Formula: C19H22ClF3N4O3
• Molecular Weight: 446.86 g/mol
• Exact Mass: 446.13
• IUPAC Name: ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
• SMILES: CCOC(=O)c1cc(C)n(CC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1C
• InChI: InChI=1S/C19H22ClF3N4O3/c1-4-30-18(29)14-7-11(2)27(12(14)3)10-16(28)24-5-6-25-17-15(20)8-13(9-26-17)19(21,22)23/h7-9H,4-6,10H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: HBMPAZGLUHQURW-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.86
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 27888922) is ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1C.

What is the InChIKey of ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is HBMPAZGLUHQURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O3/c1-4-30-18(29)14-7-11(2)27(12(14)3)10-16(28)24-5-6-25-17-15(20)8-13(9-26-17)19(21,22)23/h7-9H,4-6,10H2,1-3H3,(H,24,28)(H,25,26).

What are the key properties of ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?

ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 446.86 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 27888922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).