methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate

C24H26N8O5 — CID 137363604

About methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate

methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate (PubChem CID 137363604) has the molecular formula C24H26N8O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate
• PubChem CID: 137363604
• Molecular Formula: C24H26N8O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate
• SMILES: COC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H26N8O5/c1-35-18-11-14(10-15(20(18)36-2)23(34)37-3)30-12-19(26-13-30)27-22-17-7-5-9-32(17)29-24(28-22)31-8-4-6-16(31)21(25)33/h5,7,9-13,16H,4,6,8H2,1-3H3,(H2,25,33)(H,27,28,29)/t16-/m0/s1
• InChIKey: GPVXLSDRLJNGOT-INIZCTEOSA-N
• XLogP: 1.92
• TPSA: 151.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate?

The IUPAC name of methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate (CID 137363604) is methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate.

What is the SMILES notation for methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate?

The canonical SMILES for methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate is COC(=O)c1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nn4cccc34)c2)cc(OC)c1OC.

What is the InChIKey of methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate?

The InChIKey is GPVXLSDRLJNGOT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26N8O5/c1-35-18-11-14(10-15(20(18)36-2)23(34)37-3)30-12-19(26-13-30)27-22-17-7-5-9-32(17)29-24(28-22)31-8-4-6-16(31)21(25)33/h5,7,9-13,16H,4,6,8H2,1-3H3,(H2,25,33)(H,27,28,29)/t16-/m0/s1.

What are the key properties of methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate?

methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate has a molecular weight of 506.52 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]imidazol-1-yl]-2,3-dimethoxybenzoate is sourced from PubChem (CID 137363604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).