[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

C22H25N7O5 — CID 137363820

About [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363820) has the molecular formula C22H25N7O5 and a molecular weight of 467.49 g/mol. Its IUPAC name is [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 137363820
• Molecular Formula: C22H25N7O5
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.19
• IUPAC Name: [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: COc1cc(-c2nnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)o2)cc(OC)c1OC
• InChI: InChI=1S/C22H25N7O5/c1-31-16-10-13(11-17(32-2)18(16)33-3)20-25-26-22(34-20)24-21-23-19(15-7-5-9-29(15)27-21)28-8-4-6-14(28)12-30/h5,7,9-11,14,30H,4,6,8,12H2,1-3H3,(H,24,26,27)/t14-/m0/s1
• InChIKey: PZNBJCODGFEUDS-AWEZNQCLSA-N
• XLogP: 2.51
• TPSA: 132.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol (CID 137363820) is [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-c2nnc(Nc3nc(N4CCC[C@H]4CO)c4cccn4n3)o2)cc(OC)c1OC.

What is the InChIKey of [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is PZNBJCODGFEUDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N7O5/c1-31-16-10-13(11-17(32-2)18(16)33-3)20-25-26-22(34-20)24-21-23-19(15-7-5-9-29(15)27-21)28-8-4-6-14(28)12-30/h5,7,9-11,14,30H,4,6,8,12H2,1-3H3,(H,24,26,27)/t14-/m0/s1.

What are the key properties of [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol?

[(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 467.49 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).