(E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid

C28H24F3N5O3 — CID 59418007

About (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid

(E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid (PubChem CID 59418007) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid
• PubChem CID: 59418007
• Molecular Formula: C28H24F3N5O3
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.18
• IUPAC Name: (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid
• SMILES: [C-]#[N+]c1ccc2c(C(O)(CN3CCn4cc(/C=C/C(=O)O)nc4C3)C(F)(F)F)cn(Cc3ccccc3)c2c1
• InChI: InChI=1S/C28H24F3N5O3/c1-32-20-7-9-22-23(16-36(24(22)13-20)14-19-5-3-2-4-6-19)27(39,28(29,30)31)18-34-11-12-35-15-21(8-10-26(37)38)33-25(35)17-34/h2-10,13,15-16,39H,11-12,14,17-18H2,(H,37,38)/b10-8+
• InChIKey: WRAMCRTYXDWHCF-CSKARUKUSA-N
• XLogP: 4.80
• TPSA: 87.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid (CID 59418007) is (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid is [C-]#[N+]c1ccc2c(C(O)(CN3CCn4cc(/C=C/C(=O)O)nc4C3)C(F)(F)F)cn(Cc3ccccc3)c2c1.

What is the InChIKey of (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid?

The InChIKey is WRAMCRTYXDWHCF-CSKARUKUSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-32-20-7-9-22-23(16-36(24(22)13-20)14-19-5-3-2-4-6-19)27(39,28(29,30)31)18-34-11-12-35-15-21(8-10-26(37)38)33-25(35)17-34/h2-10,13,15-16,39H,11-12,14,17-18H2,(H,37,38)/b10-8+.

What are the key properties of (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid?

(E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid has a molecular weight of 535.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[7-[2-(1-benzyl-6-isocyanoindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 59418007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).