1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol

C26H29FN8O2 — CID 142497904

About 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol

1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol (PubChem CID 142497904) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol.

Molecular Properties

• Compound Name: 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol
• PubChem CID: 142497904
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol
• SMILES: C=C(O)[C@@H]1CCCN1c1cc(F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1
• InChI: InChI=1S/C26H29FN8O2/c1-17(37)22-6-3-8-33(22)21-12-18(27)11-20(13-21)32-14-24(28-16-32)29-25-23-7-4-10-35(23)31-26(30-25)34-9-2-5-19(34)15-36/h4,7,10-14,16,19,22,36-37H,1-3,5-6,8-9,15H2,(H,29,30,31)/t19-,22-/m0/s1
• InChIKey: AZXNUIKXAIQJTM-UGKGYDQZSA-N
• XLogP: 3.80
• TPSA: 106.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol?

The IUPAC name of 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol (CID 142497904) is 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol.

What is the SMILES notation for 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol?

The canonical SMILES for 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol is C=C(O)[C@@H]1CCCN1c1cc(F)cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nn4cccc34)c2)c1.

What is the InChIKey of 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol?

The InChIKey is AZXNUIKXAIQJTM-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-17(37)22-6-3-8-33(22)21-12-18(27)11-20(13-21)32-14-24(28-16-32)29-25-23-7-4-10-35(23)31-26(30-25)34-9-2-5-19(34)15-36/h4,7,10-14,16,19,22,36-37H,1-3,5-6,8-9,15H2,(H,29,30,31)/t19-,22-/m0/s1.

What are the key properties of 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol?

1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol has a molecular weight of 504.57 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[3-fluoro-5-[4-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]phenyl]pyrrolidin-2-yl]ethenol is sourced from PubChem (CID 142497904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).