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

C20H19F2N5O3 — CID 24753198

IUPAC5-amino-1-cyclopropyl-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)cn2C1CC1
InChIInChI=1S/C20H19F2N5O3/c21-14-16(23)13-18(27(10-4-5-10)9-11(19(13)28)20(29)30)15(22)17(14)26-8-7-25-12-3-1-2-6-24-12/h1-3,6,9-10,26H,4-5,7-8,23H2,(H,24,25)(H,29,30)
InChIKeyBMBUBCPLZFMIBO-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.81
Rot. Bonds7

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

5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (PubChem CID 24753198) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
PubChem CID24753198
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name5-amino-1-cyclopropyl-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)cn2C1CC1
InChIInChI=1S/C20H19F2N5O3/c21-14-16(23)13-18(27(10-4-5-10)9-11(19(13)28)20(29)30)15(22)17(14)26-8-7-25-12-3-1-2-6-24-12/h1-3,6,9-10,26H,4-5,7-8,23H2,(H,24,25)(H,29,30)
InChIKeyBMBUBCPLZFMIBO-UHFFFAOYSA-N
XLogP2.81
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.81
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-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The IUPAC name of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid (CID 24753198) is 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 5-amino-1-cyclopropyl-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)cn2C1CC1.
What is the InChIKey of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
The InChIKey is BMBUBCPLZFMIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c21-14-16(23)13-18(27(10-4-5-10)9-11(19(13)28)20(29)30)15(22)17(14)26-8-7-25-12-3-1-2-6-24-12/h1-3,6,9-10,26H,4-5,7-8,23H2,(H,24,25)(H,29,30).
What are the key properties of 5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid?
5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid has a molecular weight of 415.40 g/mol, XLogP of 2.81, 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-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 24753198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).