5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid

C20H18F2N4O3 — CID 24753109

IUPAC5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C20H18F2N4O3/c21-14-16(23)13-18(26(11-1-2-11)9-12(19(13)27)20(28)29)15(22)17(14)25-8-5-10-3-6-24-7-4-10/h3-4,6-7,9,11,25H,1-2,5,8,23H2,(H,28,29)
InChIKeyVHGVJRKXPFVSGB-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.94
Rot. Bonds6

About 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid (PubChem CID 24753109) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid
PubChem CID24753109
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C20H18F2N4O3/c21-14-16(23)13-18(26(11-1-2-11)9-12(19(13)27)20(28)29)15(22)17(14)25-8-5-10-3-6-24-7-4-10/h3-4,6-7,9,11,25H,1-2,5,8,23H2,(H,28,29)
InChIKeyVHGVJRKXPFVSGB-UHFFFAOYSA-N
XLogP2.94
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid (CID 24753109) is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid is Nc1c(F)c(NCCc2ccncc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid?
The InChIKey is VHGVJRKXPFVSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c21-14-16(23)13-18(26(11-1-2-11)9-12(19(13)27)20(28)29)15(22)17(14)25-8-5-10-3-6-24-7-4-10/h3-4,6-7,9,11,25H,1-2,5,8,23H2,(H,28,29).
What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid has a molecular weight of 400.39 g/mol, XLogP of 2.94, 6 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-(2-pyridin-4-ylethylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 24753109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).