1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C20H16F4N4O3 — CID 10320807

IUPAC1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c32)c(F)cc1F
InChIInChI=1S/C20H16F4N4O3/c21-11-4-12(22)15(5-14(11)26)28-7-10(20(30)31)19(29)9-3-13(23)18(16(24)17(9)28)27-2-1-8(25)6-27/h3-5,7-8H,1-2,6,25-26H2,(H,30,31)
InChIKeySNQVUULQMYWEKV-UHFFFAOYSA-N
MW436.37 g/mol
LogP2.36
Rot. Bonds3

About 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10320807) has the molecular formula C20H16F4N4O3 and a molecular weight of 436.37 g/mol. Its IUPAC name is 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID10320807
Molecular FormulaC20H16F4N4O3
Molecular Weight436.37 g/mol
Exact Mass436.12
IUPAC Name1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
SMILESNc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c32)c(F)cc1F
InChIInChI=1S/C20H16F4N4O3/c21-11-4-12(22)15(5-14(11)26)28-7-10(20(30)31)19(29)9-3-13(23)18(16(24)17(9)28)27-2-1-8(25)6-27/h3-5,7-8H,1-2,6,25-26H2,(H,30,31)
InChIKeySNQVUULQMYWEKV-UHFFFAOYSA-N
XLogP2.36
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(3-aminopyrrolidin-1-yl)-1-tert-butyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19992244
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylic acid
CID 18985321
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 14962325
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
1-(5-amino-2,4-difluorophenyl)-7-[3-(2-aminoethyl)azetidin-1-yl]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54030433
14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
CID 10365443
14-[(3S)-3-aminopyrrolidin-1-yl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
CID 10252167
1-[2-(acetyloxymethyl)-5-amino-4-fluorophenyl]-7-[(3S)-3-aminopyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 138556169
1-(5-amino-2,4-difluorophenyl)-8-chloro-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 23284776
5-(3-aminopyrrolidin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67883129
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
CID 10690991

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 10320807) is 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c32)c(F)cc1F.
What is the InChIKey of 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SNQVUULQMYWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O3/c21-11-4-12(22)15(5-14(11)26)28-7-10(20(30)31)19(29)9-3-13(23)18(16(24)17(9)28)27-2-1-8(25)6-27/h3-5,7-8H,1-2,6,25-26H2,(H,30,31).
What are the key properties of 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 436.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10320807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).