ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate

C21H18Cl2F3N3O3 — CID 22121286

About ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 22121286) has the molecular formula C21H18Cl2F3N3O3 and a molecular weight of 488.29 g/mol. Its IUPAC name is ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 22121286
• Molecular Formula: C21H18Cl2F3N3O3
• Molecular Weight: 488.29 g/mol
• Exact Mass: 487.07
• IUPAC Name: ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2nc(NC(C)(C)C)c(F)cc2Cl)c2c(Cl)c(F)c(F)cc2c1=O
• InChI: InChI=1S/C21H18Cl2F3N3O3/c1-5-32-20(31)10-8-29(16-9(17(10)30)6-12(24)15(26)14(16)23)19-11(22)7-13(25)18(27-19)28-21(2,3)4/h6-8H,5H2,1-4H3,(H,27,28)
• InChIKey: RCUAJTSEMGYGAG-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.29
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 22121286) is ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2nc(NC(C)(C)C)c(F)cc2Cl)c2c(Cl)c(F)c(F)cc2c1=O.

What is the InChIKey of ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is RCUAJTSEMGYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O3/c1-5-32-20(31)10-8-29(16-9(17(10)30)6-12(24)15(26)14(16)23)19-11(22)7-13(25)18(27-19)28-21(2,3)4/h6-8H,5H2,1-4H3,(H,27,28).

What are the key properties of ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate?

ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 488.29 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 22121286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).