(1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C20H15F5N6S — CID 172991485

About (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 172991485) has the molecular formula C20H15F5N6S and a molecular weight of 466.44 g/mol. Its IUPAC name is (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

• Compound Name: (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• PubChem CID: 172991485
• Molecular Formula: C20H15F5N6S
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.10
• IUPAC Name: (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• SMILES: NC1=N[C@](CF)(c2cc(Nc3nccc4nc(C(F)(F)F)cnc34)ccc2F)C2C[C@@H]2S1
• InChI: InChI=1S/C20H15F5N6S/c21-8-19(11-6-14(11)32-18(26)31-19)10-5-9(1-2-12(10)22)29-17-16-13(3-4-27-17)30-15(7-28-16)20(23,24)25/h1-5,7,11,14H,6,8H2,(H2,26,31)(H,27,29)/t11?,14-,19+/m0/s1
• InChIKey: XGEIMTZPPGBYMP-ATZHURPHSA-N
• XLogP: 4.54
• TPSA: 89.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The IUPAC name of (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 172991485) is (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

What is the SMILES notation for (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The canonical SMILES for (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@](CF)(c2cc(Nc3nccc4nc(C(F)(F)F)cnc34)ccc2F)C2C[C@@H]2S1.

What is the InChIKey of (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The InChIKey is XGEIMTZPPGBYMP-ATZHURPHSA-N. The full InChI is InChI=1S/C20H15F5N6S/c21-8-19(11-6-14(11)32-18(26)31-19)10-5-9(1-2-12(10)22)29-17-16-13(3-4-27-17)30-15(7-28-16)20(23,24)25/h1-5,7,11,14H,6,8H2,(H2,26,31)(H,27,29)/t11?,14-,19+/m0/s1.

What are the key properties of (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

(1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 466.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S)-5-(fluoromethyl)-5-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 172991485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).