2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid

C24H21F4N5O4S — CID 123191197

About 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 123191197) has the molecular formula C24H21F4N5O4S and a molecular weight of 551.52 g/mol. Its IUPAC name is 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 123191197
• Molecular Formula: C24H21F4N5O4S
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.13
• IUPAC Name: 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: C[C@@]1(c2cc(CC(=O)c3cnc(OCC4=NC=CC4)cn3)ccc2F)C=CSC(N)=N1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H20FN5O2S.C2HF3O2/c1-22(6-8-31-21(24)28-22)16-9-14(4-5-17(16)23)10-19(29)18-11-27-20(12-26-18)30-13-15-3-2-7-25-15;3-2(4,5)1(6)7/h2,4-9,11-12H,3,10,13H2,1H3,(H2,24,28);(H,6,7)/t22-;/m0./s1
• InChIKey: VNNKAINCMBRGMM-FTBISJDPSA-N
• XLogP: 4.20
• TPSA: 140.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 123191197) is 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid is C[C@@]1(c2cc(CC(=O)c3cnc(OCC4=NC=CC4)cn3)ccc2F)C=CSC(N)=N1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is VNNKAINCMBRGMM-FTBISJDPSA-N. The full InChI is InChI=1S/C22H20FN5O2S.C2HF3O2/c1-22(6-8-31-21(24)28-22)16-9-14(4-5-17(16)23)10-19(29)18-11-27-20(12-26-18)30-13-15-3-2-7-25-15;3-2(4,5)1(6)7/h2,4-9,11-12H,3,10,13H2,1H3,(H2,24,28);(H,6,7)/t22-;/m0./s1.

What are the key properties of 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 551.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(3H-pyrrol-2-ylmethoxy)pyrazin-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 123191197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).