7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

C17H14F3N5O3S — CID 18969070

About 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 18969070) has the molecular formula C17H14F3N5O3S and a molecular weight of 425.39 g/mol. Its IUPAC name is 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 18969070
• Molecular Formula: C17H14F3N5O3S
• Molecular Weight: 425.39 g/mol
• Exact Mass: 425.08
• IUPAC Name: 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: NC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)CC1C(F)(F)F
• InChI: InChI=1S/C17H14F3N5O3S/c18-17(19,20)10-6-24(7-11(10)21)12-2-1-8-13(26)9(15(27)28)5-25(14(8)23-12)16-22-3-4-29-16/h1-5,10-11H,6-7,21H2,(H,27,28)
• InChIKey: LKOBGWDBTDWWGK-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 114.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.39
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 18969070) is 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is NC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)CC1C(F)(F)F.

What is the InChIKey of 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is LKOBGWDBTDWWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O3S/c18-17(19,20)10-6-24(7-11(10)21)12-2-1-8-13(26)9(15(27)28)5-25(14(8)23-12)16-22-3-4-29-16/h1-5,10-11H,6-7,21H2,(H,27,28).

What are the key properties of 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 425.39 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 18969070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).