ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate

C21H19F3N4O3 — CID 125130373

IUPACethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(N)c(F)cc2F)c2cc(N3CC[C@@H]3C)c(F)cc2c1=O
InChIInChI=1S/C21H19F3N4O3/c1-3-31-21(30)12-9-28(20-15(24)7-14(23)19(25)26-20)16-8-17(27-5-4-10(27)2)13(22)6-11(16)18(12)29/h6-10H,3-5H2,1-2H3,(H2,25,26)/t10-/m0/s1
InChIKeyMTYAQPPNTQGDBW-JTQLQIEISA-N
MW432.40 g/mol
LogP3.16
Rot. Bonds4

About ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate

ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 125130373) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID125130373
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Nameethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2nc(N)c(F)cc2F)c2cc(N3CC[C@@H]3C)c(F)cc2c1=O
InChIInChI=1S/C21H19F3N4O3/c1-3-31-21(30)12-9-28(20-15(24)7-14(23)19(25)26-20)16-8-17(27-5-4-10(27)2)13(22)6-11(16)18(12)29/h6-10H,3-5H2,1-2H3,(H2,25,26)/t10-/m0/s1
InChIKeyMTYAQPPNTQGDBW-JTQLQIEISA-N
XLogP3.16
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[3-(2,2-difluoro-1-hydroxyethyl)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11167624
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
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-[(2R)-3-(2-methylpropanoyloxy)-2-propylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 130390529
1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143136205
ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
CID 156848261
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
1-(6-amino-3,5-difluoro-2-pyridinyl)-7-[(2S,3E)-2-(aminomethyl)-3-methoxyiminoazetidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 127046148
ethyl 7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(1,2-oxazol-3-yl)-4-oxoquinoline-3-carboxylate
CID 67759298
ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 166604376
CID 163919531
CID 163919531
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate (CID 125130373) is ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2nc(N)c(F)cc2F)c2cc(N3CC[C@@H]3C)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is MTYAQPPNTQGDBW-JTQLQIEISA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-3-31-21(30)12-9-28(20-15(24)7-14(23)19(25)26-20)16-8-17(27-5-4-10(27)2)13(22)6-11(16)18(12)29/h6-10H,3-5H2,1-2H3,(H2,25,26)/t10-/m0/s1.
What are the key properties of ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate?
ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 432.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 125130373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).