7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

C22H19F3N4O3 — CID 67597973

IUPAC7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CNCC5C4)cc32)c(F)cc1F
InChIInChI=1S/C22H19F3N4O3/c23-14-2-16(25)20(3-17(14)26)29-9-13(22(31)32)21(30)12-1-15(24)19(4-18(12)29)28-7-10-5-27-6-11(10)8-28/h1-4,9-11,27H,5-8,26H2,(H,31,32)
InChIKeyXCNXXVRLDZCVIV-UHFFFAOYSA-N
MW444.41 g/mol
LogP2.34
Rot. Bonds3

About 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 67597973) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID67597973
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CNCC5C4)cc32)c(F)cc1F
InChIInChI=1S/C22H19F3N4O3/c23-14-2-16(25)20(3-17(14)26)29-9-13(22(31)32)21(30)12-1-15(24)19(4-18(12)29)28-7-10-5-27-6-11(10)8-28/h1-4,9-11,27H,5-8,26H2,(H,31,32)
InChIKeyXCNXXVRLDZCVIV-UHFFFAOYSA-N
XLogP2.34
TPSA100.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 138556169
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-naphthalen-1-yl-4-oxoquinoline-3-carboxylic acid
CID 10718198
1-(4-amino-2-fluorophenyl)-6-fluoro-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 5270917
6-fluoro-1-(2-fluoro-4-piperazin-1-ylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 15712696
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807
1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
7-[(3R,4R)-3-(aminomethyl)-4-chloropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70415530
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904
1-ethyl-6-fluoro-7-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-oxoquinoline-3-carboxylic acid
CID 21289019
1-(4-carboxyphenyl)-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 23878924
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
7-(3-aminopyrrolidin-1-yl)-6-fluoro-1-(3-fluoro-4-pyridinyl)-4-oxoquinoline-3-carboxylic acid
CID 18985302

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 67597973) is 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CNCC5C4)cc32)c(F)cc1F.
What is the InChIKey of 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XCNXXVRLDZCVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-14-2-16(25)20(3-17(14)26)29-9-13(22(31)32)21(30)12-1-15(24)19(4-18(12)29)28-7-10-5-27-6-11(10)8-28/h1-4,9-11,27H,5-8,26H2,(H,31,32).
What are the key properties of 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 444.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1-(5-amino-2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 67597973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).