8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid

C19H17ClF4N2O4 — CID 11316839

IUPAC8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(C(O)C(F)(F)F)C3)c(F)cc2c1=O
InChIInChI=1S/C19H17ClF4N2O4/c20-13-14-10(16(27)11(18(29)30)7-26(14)9-1-2-9)5-12(21)15(13)25-4-3-8(6-25)17(28)19(22,23)24/h5,7-9,17,28H,1-4,6H2,(H,29,30)
InChIKeyNJHAOFGPFWUJKF-UHFFFAOYSA-N
MW448.80 g/mol
LogP3.58
Rot. Bonds4

About 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid (PubChem CID 11316839) has the molecular formula C19H17ClF4N2O4 and a molecular weight of 448.80 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
PubChem CID11316839
Molecular FormulaC19H17ClF4N2O4
Molecular Weight448.80 g/mol
Exact Mass448.08
IUPAC Name8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(C(O)C(F)(F)F)C3)c(F)cc2c1=O
InChIInChI=1S/C19H17ClF4N2O4/c20-13-14-10(16(27)11(18(29)30)7-26(14)9-1-2-9)5-12(21)15(13)25-4-3-8(6-25)17(28)19(22,23)24/h5,7-9,17,28H,1-4,6H2,(H,29,30)
InChIKeyNJHAOFGPFWUJKF-UHFFFAOYSA-N
XLogP3.58
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.80
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-1-cyclopropyl-6-fluoro-7-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11246422
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323
CID 87873503
CID 87873503
8-chloro-1-cyclopropyl-7-[(3R)-3-(diethylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169094322
1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11775439
8-chloro-1-cyclopropyl-6-fluoro-7-[3-[methyl-(2,2,2-trifluoroacetyl)amino]azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10253773
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-[[2-(propan-2-ylamino)acetyl]amino]pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 58914455
7-[[(3S)-1-(3-carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)azepan-3-yl]amino]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 169435642
8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14836625
8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 53493667
8-chloro-1-cyclopropyl-6-fluoro-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 139707105

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid (CID 11316839) is 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(C(O)C(F)(F)F)C3)c(F)cc2c1=O.
What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is NJHAOFGPFWUJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O4/c20-13-14-10(16(27)11(18(29)30)7-26(14)9-1-2-9)5-12(21)15(13)25-4-3-8(6-25)17(28)19(22,23)24/h5,7-9,17,28H,1-4,6H2,(H,29,30).
What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid?
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 448.80 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 11316839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).