2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate

C22H34FN5O6 — CID 174355168

About 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate

2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate (PubChem CID 174355168) has the molecular formula C22H34FN5O6 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate
• PubChem CID: 174355168
• Molecular Formula: C22H34FN5O6
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.25
• IUPAC Name: 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate
• SMILES: CCC(C)(C)COC(=O)[C@H](C)NCOC[C@@]1(CF)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H34FN5O6/c1-5-21(3,4)9-33-20(31)13(2)26-12-32-10-22(8-23)18(30)16(29)17(34-22)14-6-7-15-19(24)25-11-27-28(14)15/h6-7,11,13,16-18,26,29-30H,5,8-10,12H2,1-4H3,(H2,24,25,27)/t13-,16-,17-,18-,22+/m0/s1
• InChIKey: LDFLYAKFXUDUSE-CQWTVFJJSA-N
• XLogP: 0.74
• TPSA: 153.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate?

The IUPAC name of 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate (CID 174355168) is 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate.

What is the SMILES notation for 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate?

The canonical SMILES for 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate is CCC(C)(C)COC(=O)[C@H](C)NCOC[C@@]1(CF)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate?

The InChIKey is LDFLYAKFXUDUSE-CQWTVFJJSA-N. The full InChI is InChI=1S/C22H34FN5O6/c1-5-21(3,4)9-33-20(31)13(2)26-12-32-10-22(8-23)18(30)16(29)17(34-22)14-6-7-15-19(24)25-11-27-28(14)15/h6-7,11,13,16-18,26,29-30H,5,8-10,12H2,1-4H3,(H2,24,25,27)/t13-,16-,17-,18-,22+/m0/s1.

What are the key properties of 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate?

2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate has a molecular weight of 483.54 g/mol, XLogP of 0.74, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]propanoate is sourced from PubChem (CID 174355168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).