(3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C19H15ClF3N5O3 — CID 57268969

IUPAC(3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCC1(N)CN(OC(=O)c2cn(-c3cc(N)c(F)cc3F)c3nc(Cl)c(F)cc3c2=O)C1
InChIInChI=1S/C19H15ClF3N5O3/c1-19(25)6-27(7-19)31-18(30)9-5-28(14-4-13(24)10(21)3-11(14)22)17-8(15(9)29)2-12(23)16(20)26-17/h2-5H,6-7,24-25H2,1H3
InChIKeyKRHKJVQWGAEOJQ-UHFFFAOYSA-N
MW453.81 g/mol
LogP2.14
Rot. Bonds3

About (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

(3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 57268969) has the molecular formula C19H15ClF3N5O3 and a molecular weight of 453.81 g/mol. Its IUPAC name is (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name(3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID57268969
Molecular FormulaC19H15ClF3N5O3
Molecular Weight453.81 g/mol
Exact Mass453.08
IUPAC Name(3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCC1(N)CN(OC(=O)c2cn(-c3cc(N)c(F)cc3F)c3nc(Cl)c(F)cc3c2=O)C1
InChIInChI=1S/C19H15ClF3N5O3/c1-19(25)6-27(7-19)31-18(30)9-5-28(14-4-13(24)10(21)3-11(14)22)17-8(15(9)29)2-12(23)16(20)26-17/h2-5H,6-7,24-25H2,1H3
InChIKeyKRHKJVQWGAEOJQ-UHFFFAOYSA-N
XLogP2.14
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.81
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2,4-difluorophenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54323311
ethyl 1-(5-amino-2,3,4-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54318442
[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 57242814
ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54467666
1-(5-amino-2-fluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10893526
7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10546084
1-(3-amino-2,4,6-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22441073
1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 23284776
7-(3-aminoazetidin-1-yl)-1-(5-amino-2-chloro-4-fluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54124556
1-(5-amino-4-fluoro-2-methylphenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 15518476
1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 57268969) is (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CC1(N)CN(OC(=O)c2cn(-c3cc(N)c(F)cc3F)c3nc(Cl)c(F)cc3c2=O)C1.
What is the InChIKey of (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is KRHKJVQWGAEOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O3/c1-19(25)6-27(7-19)31-18(30)9-5-28(14-4-13(24)10(21)3-11(14)22)17-8(15(9)29)2-12(23)16(20)26-17/h2-5H,6-7,24-25H2,1H3.
What are the key properties of (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?
(3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 453.81 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-methylazetidin-1-yl) 1-(5-amino-2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 57268969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).