(E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride

C21H22ClF4N5O3 — CID 171574222

About (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride

(E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride (PubChem CID 171574222) has the molecular formula C21H22ClF4N5O3 and a molecular weight of 503.88 g/mol. Its IUPAC name is (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride.

Molecular Properties

• Compound Name: (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride
• PubChem CID: 171574222
• Molecular Formula: C21H22ClF4N5O3
• Molecular Weight: 503.88 g/mol
• Exact Mass: 503.13
• IUPAC Name: (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride
• SMILES: [H]/N=C(Cl)/C(NC(=O)c1cc(F)c(-c2cnc(C)c(C(C)O)n2)cc1O[C@@H](C)C(F)(F)F)=C(/C)N
• InChI: InChI=1S/C21H22ClF4N5O3/c1-8(27)17(19(22)28)31-20(33)13-5-14(23)12(6-16(13)34-11(4)21(24,25)26)15-7-29-9(2)18(30-15)10(3)32/h5-7,10-11,28,32H,27H2,1-4H3,(H,31,33)/b17-8+,28-19-/t10?,11-/m0/s1
• InChIKey: MHDCTYHSZZPWBM-GINIMHLRSA-N
• XLogP: 4.11
• TPSA: 134.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.88
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride?

The IUPAC name of (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride (CID 171574222) is (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride.

What is the SMILES notation for (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride?

The canonical SMILES for (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride is [H]/N=C(Cl)/C(NC(=O)c1cc(F)c(-c2cnc(C)c(C(C)O)n2)cc1O[C@@H](C)C(F)(F)F)=C(/C)N.

What is the InChIKey of (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride?

The InChIKey is MHDCTYHSZZPWBM-GINIMHLRSA-N. The full InChI is InChI=1S/C21H22ClF4N5O3/c1-8(27)17(19(22)28)31-20(33)13-5-14(23)12(6-16(13)34-11(4)21(24,25)26)15-7-29-9(2)18(30-15)10(3)32/h5-7,10-11,28,32H,27H2,1-4H3,(H,31,33)/b17-8+,28-19-/t10?,11-/m0/s1.

What are the key properties of (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride?

(E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride has a molecular weight of 503.88 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-2-[[5-fluoro-4-[6-(1-hydroxyethyl)-5-methylpyrazin-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]amino]but-2-enimidoyl chloride is sourced from PubChem (CID 171574222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).