7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C20H22FN5O3S — CID 11134455

About 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 11134455) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 11134455
• Molecular Formula: C20H22FN5O3S
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.14
• IUPAC Name: 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(C)(C)c1csc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)nc32)n1
• InChI: InChI=1S/C20H22FN5O3S/c1-20(2,3)14-9-30-19(23-14)26-8-12(18(28)29)15(27)11-6-13(21)17(24-16(11)26)25-5-4-10(22)7-25/h6,8-10H,4-5,7,22H2,1-3H3,(H,28,29)
• InChIKey: BGXABACVPJWWGC-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 11134455) is 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)c1csc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)nc32)n1.

What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is BGXABACVPJWWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-20(2,3)14-9-30-19(23-14)26-8-12(18(28)29)15(27)11-6-13(21)17(24-16(11)26)25-5-4-10(22)7-25/h6,8-10H,4-5,7,22H2,1-3H3,(H,28,29).

What are the key properties of 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-aminopyrrolidin-1-yl)-1-(4-tert-butyl-1,3-thiazol-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 11134455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).