6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid

C23H24ClF3N2O4 — CID 143024595

About 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid

6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid (PubChem CID 143024595) has the molecular formula C23H24ClF3N2O4 and a molecular weight of 484.90 g/mol. Its IUPAC name is 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid
• PubChem CID: 143024595
• Molecular Formula: C23H24ClF3N2O4
• Molecular Weight: 484.90 g/mol
• Exact Mass: 484.14
• IUPAC Name: 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid
• SMILES: CC(C)(CC(O)(C/C(N)=C/c1cccc(C(=O)O)n1)C(F)(F)F)c1cc(Cl)cc2c1OCC2
• InChI: InChI=1S/C23H24ClF3N2O4/c1-21(2,17-9-14(24)8-13-6-7-33-19(13)17)12-22(32,23(25,26)27)11-15(28)10-16-4-3-5-18(29-16)20(30)31/h3-5,8-10,32H,6-7,11-12,28H2,1-2H3,(H,30,31)/b15-10-
• InChIKey: MKOFKUDMYPEWCI-GDNBJRDFSA-N
• XLogP: 4.72
• TPSA: 105.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.90
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid (CID 143024595) is 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid is CC(C)(CC(O)(C/C(N)=C/c1cccc(C(=O)O)n1)C(F)(F)F)c1cc(Cl)cc2c1OCC2.

What is the InChIKey of 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid?

The InChIKey is MKOFKUDMYPEWCI-GDNBJRDFSA-N. The full InChI is InChI=1S/C23H24ClF3N2O4/c1-21(2,17-9-14(24)8-13-6-7-33-19(13)17)12-22(32,23(25,26)27)11-15(28)10-16-4-3-5-18(29-16)20(30)31/h3-5,8-10,32H,6-7,11-12,28H2,1-2H3,(H,30,31)/b15-10-.

What are the key properties of 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid?

6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 484.90 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-2-amino-6-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 143024595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).