ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate

C21H19BrF3N5O3 — CID 10984226

About ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate

ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 10984226) has the molecular formula C21H19BrF3N5O3 and a molecular weight of 526.31 g/mol. Its IUPAC name is ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 10984226
• Molecular Formula: C21H19BrF3N5O3
• Molecular Weight: 526.31 g/mol
• Exact Mass: 525.06
• IUPAC Name: ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2nc(N)c(F)cc2F)c2c(Br)c(N3CC(NC)C3)c(F)cc2c1=O
• InChI: InChI=1S/C21H19BrF3N5O3/c1-3-33-21(32)11-8-30(20-14(25)5-13(24)19(26)28-20)16-10(18(11)31)4-12(23)17(15(16)22)29-6-9(7-29)27-2/h4-5,8-9,27H,3,6-7H2,1-2H3,(H2,26,28)
• InChIKey: ODYFPNTWCAKQOF-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.31
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 10984226) is ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2nc(N)c(F)cc2F)c2c(Br)c(N3CC(NC)C3)c(F)cc2c1=O.

What is the InChIKey of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate?

The InChIKey is ODYFPNTWCAKQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N5O3/c1-3-33-21(32)11-8-30(20-14(25)5-13(24)19(26)28-20)16-10(18(11)31)4-12(23)17(15(16)22)29-6-9(7-29)27-2/h4-5,8-9,27H,3,6-7H2,1-2H3,(H2,26,28).

What are the key properties of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate?

ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 526.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-bromo-6-fluoro-7-[3-(methylamino)azetidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10984226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).