(4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H19F2N3O4S — CID 170348944

About (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170348944) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170348944
• Molecular Formula: C18H19F2N3O4S
• Molecular Weight: 411.43 g/mol
• Exact Mass: 411.11
• IUPAC Name: (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccncc3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H19F2N3O4S/c1-8-12-11(9(2)22-16(24)15(19)20)17(25)23(12)13(18(26)27)14(8)28-7-10-3-5-21-6-4-10/h3-6,8-9,11-12,15H,7H2,1-2H3,(H,22,24)(H,26,27)/t8-,9?,11-,12-/m1/s1
• InChIKey: GCXQCPUIPVCSLQ-YQVNBYIFSA-N
• XLogP: 1.86
• TPSA: 99.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.43
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170348944) is (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)C(F)F)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccncc3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is GCXQCPUIPVCSLQ-YQVNBYIFSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-8-12-11(9(2)22-16(24)15(19)20)17(25)23(12)13(18(26)27)14(8)28-7-10-3-5-21-6-4-10/h3-6,8-9,11-12,15H,7H2,1-2H3,(H,22,24)(H,26,27)/t8-,9?,11-,12-/m1/s1.

What are the key properties of (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 411.43 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-7-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170348944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).