(3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine

C15H19F4N5OS — CID 122660257

About (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine

(3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine (PubChem CID 122660257) has the molecular formula C15H19F4N5OS and a molecular weight of 393.41 g/mol. Its IUPAC name is (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine.

Molecular Properties

• Compound Name: (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
• PubChem CID: 122660257
• Molecular Formula: C15H19F4N5OS
• Molecular Weight: 393.41 g/mol
• Exact Mass: 393.12
• IUPAC Name: (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine
• SMILES: C[C@@]1(c2cc(N)ccc2F)CS2(=O)=N[C@H](C(F)(F)F)CCCN2C(N)=N1
• InChI: InChI=1S/C15H19F4N5OS/c1-14(10-7-9(20)4-5-11(10)16)8-26(25)23-12(15(17,18)19)3-2-6-24(26)13(21)22-14/h4-5,7,12H,2-3,6,8,20H2,1H3,(H2,21,22)/t12-,14-,26?/m0/s1
• InChIKey: RYLBSBWIBWUVAO-OETZOFOHSA-N
• XLogP: 2.36
• TPSA: 97.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.41
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?

The IUPAC name of (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine (CID 122660257) is (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine.

What is the SMILES notation for (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?

The canonical SMILES for (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine is C[C@@]1(c2cc(N)ccc2F)CS2(=O)=N[C@H](C(F)(F)F)CCCN2C(N)=N1.

What is the InChIKey of (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?

The InChIKey is RYLBSBWIBWUVAO-OETZOFOHSA-N. The full InChI is InChI=1S/C15H19F4N5OS/c1-14(10-7-9(20)4-5-11(10)16)8-26(25)23-12(15(17,18)19)3-2-6-24(26)13(21)22-14/h4-5,7,12H,2-3,6,8,20H2,1H3,(H2,21,22)/t12-,14-,26?/m0/s1.

What are the key properties of (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine?

(3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine has a molecular weight of 393.41 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R)-10-(5-amino-2-fluorophenyl)-10-methyl-1-oxo-3-(trifluoromethyl)-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-8-amine is sourced from PubChem (CID 122660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).