5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid

C17H17F2N3O3S — CID 139724689

IUPAC5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid
SMILESNc1c(F)c(SC2CCNC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C17H17F2N3O3S/c18-11-13(20)10-14(12(19)16(11)26-8-3-4-21-5-8)22(7-1-2-7)6-9(15(10)23)17(24)25/h6-8,21H,1-5,20H2,(H,24,25)
InChIKeyXQJJWDKTCLOWFW-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.35
Rot. Bonds4

About 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid (PubChem CID 139724689) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid
PubChem CID139724689
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid
SMILESNc1c(F)c(SC2CCNC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C17H17F2N3O3S/c18-11-13(20)10-14(12(19)16(11)26-8-3-4-21-5-8)22(7-1-2-7)6-9(15(10)23)17(24)25/h6-8,21H,1-5,20H2,(H,24,25)
InChIKeyXQJJWDKTCLOWFW-UHFFFAOYSA-N
XLogP2.35
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 88502547
5-amino-7-(1-aminocyclopropyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10042562
5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-nitrosopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54405165
5-amino-1-cyclopropyl-6,8-difluoro-7-(2-iodo-3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70439378
7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 14555044
5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54357225
5-amino-1-cyclopropyl-6,8-difluoro-7-(4-hydroxyiminopiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19106852
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10571433
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid (CID 139724689) is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid is Nc1c(F)c(SC2CCNC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid?
The InChIKey is XQJJWDKTCLOWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c18-11-13(20)10-14(12(19)16(11)26-8-3-4-21-5-8)22(7-1-2-7)6-9(15(10)23)17(24)25/h6-8,21H,1-5,20H2,(H,24,25).
What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid has a molecular weight of 381.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid is sourced from PubChem (CID 139724689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).