propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

C21H20F5N3O4S — CID 88501046

IUPACpropyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCCOC(=O)c1c2n(c3c(F)c(N4CCC(NC(=O)C(F)(F)F)C4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C21H20F5N3O4S/c1-3-6-33-19(31)13-17(30)11-7-12(22)16(14(23)15(11)29-9(2)34-18(13)29)28-5-4-10(8-28)27-20(32)21(24,25)26/h7,9-10H,3-6,8H2,1-2H3,(H,27,32)
InChIKeyHTARBVITJFPJIP-UHFFFAOYSA-N
MW505.47 g/mol
LogP3.73
Rot. Bonds5

About propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (PubChem CID 88501046) has the molecular formula C21H20F5N3O4S and a molecular weight of 505.47 g/mol. Its IUPAC name is propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
PubChem CID88501046
Molecular FormulaC21H20F5N3O4S
Molecular Weight505.47 g/mol
Exact Mass505.11
IUPAC Namepropyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
SMILESCCCOC(=O)c1c2n(c3c(F)c(N4CCC(NC(=O)C(F)(F)F)C4)c(F)cc3c1=O)C(C)S2
InChIInChI=1S/C21H20F5N3O4S/c1-3-6-33-19(31)13-17(30)11-7-12(22)16(14(23)15(11)29-9(2)34-18(13)29)28-5-4-10(8-28)27-20(32)21(24,25)26/h7,9-10H,3-6,8H2,1-2H3,(H,27,32)
InChIKeyHTARBVITJFPJIP-UHFFFAOYSA-N
XLogP3.73
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 7-[3-(dimethylamino)pyrrolidin-1-yl]-6,8-difluoro-1-methyl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 19890683
ethyl 6,8-difluoro-1-methyl-4-oxo-7-thiomorpholin-4-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648337
ethyl 6,8-difluoro-1-methyl-7-morpholin-4-yl-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 14648335
8-chloro-6-fluoro-1-methyl-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 54094175
8-chloro-6-fluoro-1-methyl-7-[3-(methylamino)pyrrolidin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 19890706
ethyl 6-fluoro-8-methoxy-1-methyl-4-oxo-7-piperazin-1-yl-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 10001442
1-cyclopropyl-6-fluoro-8-hydroxy-4-oxo-7-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 11797495
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 67929012
ethyl 1-(3,4-difluorophenyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 15132630
ethyl 7-(4,7-diazaspiro[2.5]octan-7-yl)-6,8-difluoro-1-(fluoromethyl)-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
CID 67801716
6,8-difluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 14721213

Frequently Asked Questions

What is the IUPAC name of propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The IUPAC name of propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate (CID 88501046) is propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate.
What is the SMILES notation for propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The canonical SMILES for propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is CCCOC(=O)c1c2n(c3c(F)c(N4CCC(NC(=O)C(F)(F)F)C4)c(F)cc3c1=O)C(C)S2.
What is the InChIKey of propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
The InChIKey is HTARBVITJFPJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O4S/c1-3-6-33-19(31)13-17(30)11-7-12(22)16(14(23)15(11)29-9(2)34-18(13)29)28-5-4-10(8-28)27-20(32)21(24,25)26/h7,9-10H,3-6,8H2,1-2H3,(H,27,32).
What are the key properties of propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate?
propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate has a molecular weight of 505.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6,8-difluoro-1-methyl-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate is sourced from PubChem (CID 88501046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).