7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid

C22H24F3N5O5S — CID 162609377

About 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid

7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 162609377) has the molecular formula C22H24F3N5O5S and a molecular weight of 527.53 g/mol. Its IUPAC name is 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 162609377
• Molecular Formula: C22H24F3N5O5S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.15
• IUPAC Name: 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOCCNC(O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nc(C(F)(F)F)cs4)c3n2)C1
• InChI: InChI=1S/C22H24F3N5O5S/c1-3-35-5-4-26-19(32)12-7-29(8-12)15-6-11(2)16-17(31)13(20(33)34)9-30(18(16)28-15)21-27-14(10-36-21)22(23,24)25/h6,9-10,12,19,26,32H,3-5,7-8H2,1-2H3,(H,33,34)
• InChIKey: YOGMSAHVVBOLQD-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 129.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid (CID 162609377) is 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid is CCOCCNC(O)C1CN(c2cc(C)c3c(=O)c(C(=O)O)cn(-c4nc(C(F)(F)F)cs4)c3n2)C1.

What is the InChIKey of 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is YOGMSAHVVBOLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O5S/c1-3-35-5-4-26-19(32)12-7-29(8-12)15-6-11(2)16-17(31)13(20(33)34)9-30(18(16)28-15)21-27-14(10-36-21)22(23,24)25/h6,9-10,12,19,26,32H,3-5,7-8H2,1-2H3,(H,33,34).

What are the key properties of 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid?

7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 527.53 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-5-methyl-4-oxo-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 162609377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).