(6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18ClF3N4O6S — CID 51621985

About (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 51621985) has the molecular formula C18H18ClF3N4O6S and a molecular weight of 510.88 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 51621985
• Molecular Formula: C18H18ClF3N4O6S
• Molecular Weight: 510.88 g/mol
• Exact Mass: 510.06
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C)[C@H]2SC1
• InChI: InChI=1S/C18H18ClF3N4O6S/c1-7-11(19)14(18(20,21)22)24-25(7)4-3-10(28)23-12-15(29)26-13(17(30)31)9(5-32-8(2)27)6-33-16(12)26/h12,16H,3-6H2,1-2H3,(H,23,28)(H,30,31)/t12-,16-/m1/s1
• InChIKey: QSVMTNDNEAHICU-MLGOLLRUSA-N
• XLogP: 1.56
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.88
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 51621985) is (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C)[C@H]2SC1.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QSVMTNDNEAHICU-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H18ClF3N4O6S/c1-7-11(19)14(18(20,21)22)24-25(7)4-3-10(28)23-12-15(29)26-13(17(30)31)9(5-32-8(2)27)6-33-16(12)26/h12,16H,3-6H2,1-2H3,(H,23,28)(H,30,31)/t12-,16-/m1/s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 510.88 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 51621985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).