[(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate

C28H38N6O7 — CID 170063492

About [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate

[(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate (PubChem CID 170063492) has the molecular formula C28H38N6O7 and a molecular weight of 570.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate
• PubChem CID: 170063492
• Molecular Formula: C28H38N6O7
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.28
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate
• SMILES: CC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)C(N)C(C)(C)C)[C@@H](OC(=O)CC4CCCCC4)[C@H]3O)ccc12
• InChI: InChI=1S/C28H38N6O7/c1-16(35)33-25-18-10-11-20(34(18)32-15-31-25)28(14-29)24(37)22(40-21(36)12-17-8-6-5-7-9-17)19(41-28)13-39-26(38)23(30)27(2,3)4/h10-11,15,17,19,22-24,37H,5-9,12-13,30H2,1-4H3,(H,31,32,33,35)/t19-,22-,23?,24-,28+/m1/s1
• InChIKey: CYGQSFXOUDPTSJ-ZTLATRIUSA-N
• XLogP: 1.97
• TPSA: 191.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate (CID 170063492) is [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate is CC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)C(N)C(C)(C)C)[C@@H](OC(=O)CC4CCCCC4)[C@H]3O)ccc12.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate?

The InChIKey is CYGQSFXOUDPTSJ-ZTLATRIUSA-N. The full InChI is InChI=1S/C28H38N6O7/c1-16(35)33-25-18-10-11-20(34(18)32-15-31-25)28(14-29)24(37)22(40-21(36)12-17-8-6-5-7-9-17)19(41-28)13-39-26(38)23(30)27(2,3)4/h10-11,15,17,19,22-24,37H,5-9,12-13,30H2,1-4H3,(H,31,32,33,35)/t19-,22-,23?,24-,28+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate?

[(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate has a molecular weight of 570.65 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 170063492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).