ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate

C26H32F3N3O5 — CID 76560070

IUPACethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2F)c2c(C)c(N3CC(CF)C(NC(=O)OC(C)(C)C)C3)c(F)cc2c1=O
InChIInChI=1S/C26H32F3N3O5/c1-6-36-24(34)16-11-32(20-8-17(20)28)21-13(2)22(18(29)7-15(21)23(16)33)31-10-14(9-27)19(12-31)30-25(35)37-26(3,4)5/h7,11,14,17,19-20H,6,8-10,12H2,1-5H3,(H,30,35)
InChIKeyYBRPEPRXHJOHDU-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.21
Rot. Bonds6

About ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate

ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 76560070) has the molecular formula C26H32F3N3O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate
PubChem CID76560070
Molecular FormulaC26H32F3N3O5
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Nameethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2F)c2c(C)c(N3CC(CF)C(NC(=O)OC(C)(C)C)C3)c(F)cc2c1=O
InChIInChI=1S/C26H32F3N3O5/c1-6-36-24(34)16-11-32(20-8-17(20)28)21-13(2)22(18(29)7-15(21)23(16)33)31-10-14(9-27)19(12-31)30-25(35)37-26(3,4)5/h7,11,14,17,19-20H,6,8-10,12H2,1-5H3,(H,30,35)
InChIKeyYBRPEPRXHJOHDU-UHFFFAOYSA-N
XLogP4.21
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid;ethyl 7-[(3aS,6aR)-6,6-difluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 160998721
ethyl 6,7-difluoro-1-[(1R,2R)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114932
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933
diacetyloxyboranyl 1-cyclopropyl-6-fluoro-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 20607355
7-[(1S,5R,6S)-1-amino-6-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-1-[(2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 25161384
8-chloro-6-fluoro-1-[(1S,2R)-2-fluorocyclopropyl]-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10096830
ethyl 1-cyclopropyl-7-fluoro-9-methyl-8-[(3S,4R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinolizine-3-carboxylate
CID 10743589
ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 59306516
3-acetyl-7-[(1R,2R,6S)-2-amino-8-azatricyclo[4.3.0.02,4]nonan-8-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methylquinolin-4-one
CID 59075913
1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10027825
7-[6a-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 54341473
ethyl 1-cyclopropyl-6,7-difluoro-8-[[(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-2-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 70953107

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate (CID 76560070) is ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2F)c2c(C)c(N3CC(CF)C(NC(=O)OC(C)(C)C)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is YBRPEPRXHJOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O5/c1-6-36-24(34)16-11-32(20-8-17(20)28)21-13(2)22(18(29)7-15(21)23(16)33)31-10-14(9-27)19(12-31)30-25(35)37-26(3,4)5/h7,11,14,17,19-20H,6,8-10,12H2,1-5H3,(H,30,35).
What are the key properties of ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate?
ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-(2-fluorocyclopropyl)-7-[3-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-8-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 76560070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).