6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

C21H17FN8O5S — CID 142434934

About 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid

6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 142434934) has the molecular formula C21H17FN8O5S and a molecular weight of 512.48 g/mol. Its IUPAC name is 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 142434934
• Molecular Formula: C21H17FN8O5S
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.10
• IUPAC Name: 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: COc1cc(C)nc(NC(=O)C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ncns3)C2)n1
• InChI: InChI=1S/C21H17FN8O5S/c1-9-3-14(35-2)26-20(25-9)28-18(32)10-5-29(6-10)17-13(22)4-11-15(31)12(19(33)34)7-30(16(11)27-17)21-23-8-24-36-21/h3-4,7-8,10H,5-6H2,1-2H3,(H,33,34)(H,25,26,28,32)
• InChIKey: YMZJDVFERCCLTQ-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 165.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid (CID 142434934) is 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is COc1cc(C)nc(NC(=O)C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ncns3)C2)n1.

What is the InChIKey of 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is YMZJDVFERCCLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O5S/c1-9-3-14(35-2)26-20(25-9)28-18(32)10-5-29(6-10)17-13(22)4-11-15(31)12(19(33)34)7-30(16(11)27-17)21-23-8-24-36-21/h3-4,7-8,10H,5-6H2,1-2H3,(H,33,34)(H,25,26,28,32).

What are the key properties of 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid?

6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 512.48 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]azetidin-1-yl]-4-oxo-1-(1,2,4-thiadiazol-5-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 142434934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).