[1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate

C25H23ClFN5O6 — CID 91483392

About [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate

[1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate (PubChem CID 91483392) has the molecular formula C25H23ClFN5O6 and a molecular weight of 543.94 g/mol. Its IUPAC name is [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate.

Molecular Properties

• Compound Name: [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate
• PubChem CID: 91483392
• Molecular Formula: C25H23ClFN5O6
• Molecular Weight: 543.94 g/mol
• Exact Mass: 543.13
• IUPAC Name: [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate
• SMILES: COC1CC(C(=O)Nc2ccc(-n3cccc(OC(C)=O)c3=O)cc2F)N(C(=O)N(Cl)c2ccccn2)C1
• InChI: InChI=1S/C25H23ClFN5O6/c1-15(33)38-21-6-5-11-30(24(21)35)16-8-9-19(18(27)12-16)29-23(34)20-13-17(37-2)14-31(20)25(36)32(26)22-7-3-4-10-28-22/h3-12,17,20H,13-14H2,1-2H3,(H,29,34)
• InChIKey: UXJCNHDKRXPUTL-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 123.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.94
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate?

The IUPAC name of [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate (CID 91483392) is [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate.

What is the SMILES notation for [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate?

The canonical SMILES for [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate is COC1CC(C(=O)Nc2ccc(-n3cccc(OC(C)=O)c3=O)cc2F)N(C(=O)N(Cl)c2ccccn2)C1.

What is the InChIKey of [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate?

The InChIKey is UXJCNHDKRXPUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O6/c1-15(33)38-21-6-5-11-30(24(21)35)16-8-9-19(18(27)12-16)29-23(34)20-13-17(37-2)14-31(20)25(36)32(26)22-7-3-4-10-28-22/h3-12,17,20H,13-14H2,1-2H3,(H,29,34).

What are the key properties of [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate?

[1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate has a molecular weight of 543.94 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[1-[chloro(pyridin-2-yl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxo-3-pyridinyl] acetate is sourced from PubChem (CID 91483392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).