5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

C22H23F2N5O3 — CID 24753849

IUPAC5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1
InChIInChI=1S/C22H23F2N5O3/c23-16-18(25)15-20(17(24)19(16)28-10-9-27-14-7-3-4-8-26-14)29(12-5-1-2-6-12)11-13(21(15)30)22(31)32/h3-4,7-8,11-12,28H,1-2,5-6,9-10,25H2,(H,26,27)(H,31,32)
InChIKeyBKVNXOAQHKZIMZ-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.59
Rot. Bonds7

About 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid

5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (PubChem CID 24753849) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
PubChem CID24753849
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
SMILESNc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1
InChIInChI=1S/C22H23F2N5O3/c23-16-18(25)15-20(17(24)19(16)28-10-9-27-14-7-3-4-8-26-14)29(12-5-1-2-6-12)11-13(21(15)30)22(31)32/h3-4,7-8,11-12,28H,1-2,5-6,9-10,25H2,(H,26,27)(H,31,32)
InChIKeyBKVNXOAQHKZIMZ-UHFFFAOYSA-N
XLogP3.59
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.59
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-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (CID 24753849) is 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1.
What is the InChIKey of 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The InChIKey is BKVNXOAQHKZIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c23-16-18(25)15-20(17(24)19(16)28-10-9-27-14-7-3-4-8-26-14)29(12-5-1-2-6-12)11-13(21(15)30)22(31)32/h3-4,7-8,11-12,28H,1-2,5-6,9-10,25H2,(H,26,27)(H,31,32).
What are the key properties of 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 24753849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).