7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C20H20F5N3O6 — CID 67810246

IUPAC7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4COC4)c3c2F)C[C@@H]1N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N3O4.C2HF3O2/c1-8-3-22(5-13(8)21)16-12(19)2-10-15(14(16)20)23(9-6-27-7-9)4-11(17(10)24)18(25)26;3-2(4,5)1(6)7/h2,4,8-9,13H,3,5-7,21H2,1H3,(H,25,26);(H,6,7)/t8-,13-;/m0./s1
InChIKeyUAQXPGKDUDWJGK-GAYVKDPFSA-N
MW493.39 g/mol
LogP1.97
Rot. Bonds3

About 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67810246) has the molecular formula C20H20F5N3O6 and a molecular weight of 493.39 g/mol. Its IUPAC name is 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67810246
Molecular FormulaC20H20F5N3O6
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4COC4)c3c2F)C[C@@H]1N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F2N3O4.C2HF3O2/c1-8-3-22(5-13(8)21)16-12(19)2-10-15(14(16)20)23(9-6-27-7-9)4-11(17(10)24)18(25)26;3-2(4,5)1(6)7/h2,4,8-9,13H,3,5-7,21H2,1H3,(H,25,26);(H,6,7)/t8-,13-;/m0./s1
InChIKeyUAQXPGKDUDWJGK-GAYVKDPFSA-N
XLogP1.97
TPSA135.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

7-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 15595862
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
1-cyclopropyl-6,8-difluoro-4-oxo-7-[3-[(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]quinoline-3-carboxylic acid
CID 10455418
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 69018587
7-[(3R,3aR,6aS)-3-amino-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139791910
ethyl 7-[(3R,4S)-3-amino-4-methoxypyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 67679941
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
7-(4-amino-3,3-dimethylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 139625003
7-[(1R,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 22879472
1-cyclopropyl-6,8-difluoro-7-(6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 21475413
7-(3-amino-4-methylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14651207
7-[(3S,4Z)-3-amino-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 101072494

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67810246) is 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4COC4)c3c2F)C[C@@H]1N.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UAQXPGKDUDWJGK-GAYVKDPFSA-N. The full InChI is InChI=1S/C18H19F2N3O4.C2HF3O2/c1-8-3-22(5-13(8)21)16-12(19)2-10-15(14(16)20)23(9-6-27-7-9)4-11(17(10)24)18(25)26;3-2(4,5)1(6)7/h2,4,8-9,13H,3,5-7,21H2,1H3,(H,25,26);(H,6,7)/t8-,13-;/m0./s1.
What are the key properties of 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 493.39 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-6,8-difluoro-1-(oxetan-3-yl)-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67810246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).