CAS 442526-91-2

1 2D Structure

CAS 442526-91-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate

2.1.2 InChI

InChI=1S/C24H23F3N4O5/c1-4-35-24(34)14-10-31(22-17(27)6-16(26)21(28)29-22)18-7-19(15(25)5-13(18)20(14)32)30-8-12(9-30)36-23(33)11(2)3/h5-7,10-12H,4,8-9H2,1-3H3,(H2,28,29)

2.1.3 InChI Key

VMXLACIKUJJQTC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CC(C3)OC(=O)C(C)C)C4=C(C=C(C(=N4)N)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dfsx-2

2. 442526-91-2

3. Ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate

4. Dfsx 2;dfsx 2

5. Schembl1565899

6. Amy3370

7. Bcp16635

8. Ex-a3991

9. Mfcd28502536

10. Akos025289876

11. Sb50881

12. As-35228

13. Cs-0054903

14. Ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-{3-[(2-methylpropanoyl)oxy]azetidin-1-yl}-4-oxo-1,4-dihydroquinoline-3-carboxylate

15. Ethyl1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-(3-(isobutyryloxy)azetidin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₃F₃N₄O₅
Molecular Weight	504.5 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	115
Heavy Atom Count	36
Formal Charge	0
Complexity	899
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 442526-91-2

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