2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid

C23H29FN4O6S — CID 68915431

IUPAC2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCS(=O)(=O)N1CCC(n2cc(C(=O)NCC(=O)O)c(=O)c3cc(F)c(NC4CCCCC4)cc32)C1
InChIInChI=1S/C23H29FN4O6S/c1-35(33,34)27-8-7-15(12-27)28-13-17(23(32)25-11-21(29)30)22(31)16-9-18(24)19(10-20(16)28)26-14-5-3-2-4-6-14/h9-10,13-15,26H,2-8,11-12H2,1H3,(H,25,32)(H,29,30)
InChIKeyZALCOTOWSRGWLJ-UHFFFAOYSA-N
MW508.57 g/mol
LogP1.91
Rot. Bonds7

About 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid

2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 68915431) has the molecular formula C23H29FN4O6S and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid
PubChem CID68915431
Molecular FormulaC23H29FN4O6S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC Name2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESCS(=O)(=O)N1CCC(n2cc(C(=O)NCC(=O)O)c(=O)c3cc(F)c(NC4CCCCC4)cc32)C1
InChIInChI=1S/C23H29FN4O6S/c1-35(33,34)27-8-7-15(12-27)28-13-17(23(32)25-11-21(29)30)22(31)16-9-18(24)19(10-20(16)28)26-14-5-3-2-4-6-14/h9-10,13-15,26H,2-8,11-12H2,1H3,(H,25,32)(H,29,30)
InChIKeyZALCOTOWSRGWLJ-UHFFFAOYSA-N
XLogP1.91
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 23117753
[2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
CID 11857762
7-(cyclohexylamino)-6-fluoro-1-(1-methylazetidin-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 150179225
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]ethyl hydrogen sulfate
CID 11409327
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-(2-piperidin-1-ylethyl)quinoline-3-carbonyl]amino]acetic acid
CID 68916349
1-cyclopentyl-6-fluoro-7-(oxan-3-ylamino)-4-oxoquinoline-3-carboxylic acid
CID 118619689
2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]-2-hydroxyacetic acid
CID 66636889
(2S)-2-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxypropanoic acid
CID 23653460
4-[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinolin-3-yl]oxy-3-hydroxybutanoic acid
CID 123177162
[2-[[7-(cyclohexylamino)-1-(1,3-dihydroxypropan-2-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]amino]-1,1-difluoroethyl]phosphonic acid
CID 11857761
7-[[(1R,2S)-2-aminocyclohexyl]amino]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 54131792

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid (CID 68915431) is 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid is CS(=O)(=O)N1CCC(n2cc(C(=O)NCC(=O)O)c(=O)c3cc(F)c(NC4CCCCC4)cc32)C1.
What is the InChIKey of 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is ZALCOTOWSRGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O6S/c1-35(33,34)27-8-7-15(12-27)28-13-17(23(32)25-11-21(29)30)22(31)16-9-18(24)19(10-20(16)28)26-14-5-3-2-4-6-14/h9-10,13-15,26H,2-8,11-12H2,1H3,(H,25,32)(H,29,30).
What are the key properties of 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 508.57 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(cyclohexylamino)-6-fluoro-1-(1-methylsulfonylpyrrolidin-3-yl)-4-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68915431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).