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

C26H36N6O6 — CID 166531586

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

[(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate (PubChem CID 166531586) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate
• PubChem CID: 166531586
• Molecular Formula: C26H36N6O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.27
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate
• SMILES: CC(C)(C)[C@H](N)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(NC(=O)CC4CCCCC4)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C26H36N6O6/c1-25(2,3)21(28)24(36)37-12-17-20(34)22(35)26(13-27,38-17)18-10-9-16-23(29-14-30-32(16)18)31-19(33)11-15-7-5-4-6-8-15/h9-10,14-15,17,20-22,34-35H,4-8,11-12,28H2,1-3H3,(H,29,30,31,33)/t17-,20-,21-,22-,26+/m1/s1
• InChIKey: IVYJYUZEERZUCU-GYPUHBRYSA-N
• XLogP: 1.39
• TPSA: 185.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate (CID 166531586) is [(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate is CC(C)(C)[C@H](N)C(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(NC(=O)CC4CCCCC4)ncnn23)[C@H](O)[C@@H]1O.

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

The InChIKey is IVYJYUZEERZUCU-GYPUHBRYSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-25(2,3)21(28)24(36)37-12-17-20(34)22(35)26(13-27,38-17)18-10-9-16-23(29-14-30-32(16)18)31-19(33)11-15-7-5-4-6-8-15/h9-10,14-15,17,20-22,34-35H,4-8,11-12,28H2,1-3H3,(H,29,30,31,33)/t17-,20-,21-,22-,26+/m1/s1.

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

[(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate has a molecular weight of 528.61 g/mol, XLogP of 1.39, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 166531586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).