5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

C20H20FN5O3 — CID 24752946

IUPAC5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C20H20FN5O3/c21-17-13(23-7-8-25-15-3-1-2-6-24-15)9-14-16(18(17)22)19(27)12(20(28)29)10-26(14)11-4-5-11/h1-3,6,9-11,23H,4-5,7-8,22H2,(H,24,25)(H,28,29)
InChIKeySHIPRRRHWXEJSD-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.67
Rot. Bonds7

About 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (PubChem CID 24752946) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
PubChem CID24752946
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C20H20FN5O3/c21-17-13(23-7-8-25-15-3-1-2-6-24-15)9-14-16(18(17)22)19(27)12(20(28)29)10-26(14)11-4-5-11/h1-3,6,9-11,23H,4-5,7-8,22H2,(H,24,25)(H,28,29)
InChIKeySHIPRRRHWXEJSD-UHFFFAOYSA-N
XLogP2.67
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (CID 24752946) is 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is Nc1c(F)c(NCCNc2ccccn2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The InChIKey is SHIPRRRHWXEJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c21-17-13(23-7-8-25-15-3-1-2-6-24-15)9-14-16(18(17)22)19(27)12(20(28)29)10-26(14)11-4-5-11/h1-3,6,9-11,23H,4-5,7-8,22H2,(H,24,25)(H,28,29).
What are the key properties of 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 24752946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).