[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate

C30H41N5O6 — CID 168915070

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate (PubChem CID 168915070) has the molecular formula C30H41N5O6 and a molecular weight of 567.69 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate
• PubChem CID: 168915070
• Molecular Formula: C30H41N5O6
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.31
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate
• SMILES: CC1(C)CCC(C(=O)O[C@H]2[C@@H](OC(=O)C3CCC(C)(C)CC3)[C@](C#N)(c3ccc4c(N)ncnn34)O[C@@H]2CO)CC1
• InChI: InChI=1S/C30H41N5O6/c1-28(2)11-7-18(8-12-28)26(37)39-23-21(15-36)41-30(16-31,22-6-5-20-25(32)33-17-34-35(20)22)24(23)40-27(38)19-9-13-29(3,4)14-10-19/h5-6,17-19,21,23-24,36H,7-15H2,1-4H3,(H2,32,33,34)/t21-,23-,24-,30+/m1/s1
• InChIKey: MXWLGEOUDBAECY-PPUFYKRHSA-N
• XLogP: 3.68
• TPSA: 162.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate (CID 168915070) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate is CC1(C)CCC(C(=O)O[C@H]2[C@@H](OC(=O)C3CCC(C)(C)CC3)[C@](C#N)(c3ccc4c(N)ncnn34)O[C@@H]2CO)CC1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate?

The InChIKey is MXWLGEOUDBAECY-PPUFYKRHSA-N. The full InChI is InChI=1S/C30H41N5O6/c1-28(2)11-7-18(8-12-28)26(37)39-23-21(15-36)41-30(16-31,22-6-5-20-25(32)33-17-34-35(20)22)24(23)40-27(38)19-9-13-29(3,4)14-10-19/h5-6,17-19,21,23-24,36H,7-15H2,1-4H3,(H2,32,33,34)/t21-,23-,24-,30+/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 168915070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).