(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C46H38F6N12O2 — CID 159131783

About (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 159131783) has the molecular formula C46H38F6N12O2 and a molecular weight of 904.88 g/mol. Its IUPAC name is (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

• Compound Name: (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
• PubChem CID: 159131783
• Molecular Formula: C46H38F6N12O2
• Molecular Weight: 904.88 g/mol
• Exact Mass: 904.31
• IUPAC Name: (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
• SMILES: COc1nc(/C=C/c2nc3n(n2)CC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.COc1nc(/C=C/c2nc3n(n2)CC[C@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/2C23H19F3N6O/c2*1-13-11-31(12-27-13)19-5-3-15(28-23(19)33-2)4-6-20-29-22-16(7-8-32(22)30-20)14-9-17(24)21(26)18(25)10-14/h2*3-6,9-12,16H,7-8H2,1-2H3/b2*6-4+/t2*16-/m10/s1
• InChIKey: KGZGVVYCIVGAAD-WLKXBBRGSA-N
• XLogP: 8.60
• TPSA: 141.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.88
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?

The IUPAC name of (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 159131783) is (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

What is the SMILES notation for (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?

The canonical SMILES for (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is COc1nc(/C=C/c2nc3n(n2)CC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.COc1nc(/C=C/c2nc3n(n2)CC[C@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?

The InChIKey is KGZGVVYCIVGAAD-WLKXBBRGSA-N. The full InChI is InChI=1S/2C23H19F3N6O/c2*1-13-11-31(12-27-13)19-5-3-15(28-23(19)33-2)4-6-20-29-22-16(7-8-32(22)30-20)14-9-17(24)21(26)18(25)10-14/h2*3-6,9-12,16H,7-8H2,1-2H3/b2*6-4+/t2*16-/m10/s1.

What are the key properties of (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?

(7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 904.88 g/mol, XLogP of 8.60, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;(7R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 159131783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).