1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide

C24H26F4N6O5 — CID 123959589

About 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide

1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide (PubChem CID 123959589) has the molecular formula C24H26F4N6O5 and a molecular weight of 554.50 g/mol. Its IUPAC name is 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide
• PubChem CID: 123959589
• Molecular Formula: C24H26F4N6O5
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.19
• IUPAC Name: 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\C(N)=O)c1cc(CC)ncc1NCC(=O)N1CCC(OC)C1C(=O)Nc1cccc(OC(F)(F)F)c1F
• InChI: InChI=1S/C24H26F4N6O5/c1-3-12-9-13(20(29)22(30)36)15(10-31-12)32-11-18(35)34-8-7-17(38-2)21(34)23(37)33-14-5-4-6-16(19(14)25)39-24(26,27)28/h4-6,9-10,17,21,29,32H,3,7-8,11H2,1-2H3,(H2,30,36)(H,33,37)/b29-20-
• InChIKey: MLNRJTOHVRUSAM-BRPDVVIDSA-N
• XLogP: 2.20
• TPSA: 159.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide (CID 123959589) is 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide is [H]/N=C(\C(N)=O)c1cc(CC)ncc1NCC(=O)N1CCC(OC)C1C(=O)Nc1cccc(OC(F)(F)F)c1F.

What is the InChIKey of 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide?

The InChIKey is MLNRJTOHVRUSAM-BRPDVVIDSA-N. The full InChI is InChI=1S/C24H26F4N6O5/c1-3-12-9-13(20(29)22(30)36)15(10-31-12)32-11-18(35)34-8-7-17(38-2)21(34)23(37)33-14-5-4-6-16(19(14)25)39-24(26,27)28/h4-6,9-10,17,21,29,32H,3,7-8,11H2,1-2H3,(H2,30,36)(H,33,37)/b29-20-.

What are the key properties of 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide?

1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 554.50 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-ethyl-3-pyridinyl]amino]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 123959589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).