[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate

C30H42N6O8 — CID 166531553

About [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate (PubChem CID 166531553) has the molecular formula C30H42N6O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate
• PubChem CID: 166531553
• Molecular Formula: C30H42N6O8
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.31
• IUPAC Name: [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](OC(=O)CC4CCCCC4)[C@H]3O)ccc12
• InChI: InChI=1S/C30H42N6O8/c1-17(2)23(34-28(41)44-29(3,4)5)27(40)35-26-19-11-12-21(36(19)33-16-32-26)30(15-31)25(39)24(20(14-37)43-30)42-22(38)13-18-9-7-6-8-10-18/h11-12,16-18,20,23-25,37,39H,6-10,13-14H2,1-5H3,(H,34,41)(H,32,33,35,40)/t20-,23+,24-,25-,30+/m1/s1
• InChIKey: MJBNWLMEKYXVIJ-QXTNSFARSA-N
• XLogP: 2.57
• TPSA: 197.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate?

The IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate (CID 166531553) is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate?

The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](OC(=O)CC4CCCCC4)[C@H]3O)ccc12.

What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate?

The InChIKey is MJBNWLMEKYXVIJ-QXTNSFARSA-N. The full InChI is InChI=1S/C30H42N6O8/c1-17(2)23(34-28(41)44-29(3,4)5)27(40)35-26-19-11-12-21(36(19)33-16-32-26)30(15-31)25(39)24(20(14-37)43-30)42-22(38)13-18-9-7-6-8-10-18/h11-12,16-18,20,23-25,37,39H,6-10,13-14H2,1-5H3,(H,34,41)(H,32,33,35,40)/t20-,23+,24-,25-,30+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate?

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate has a molecular weight of 614.70 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate is sourced from PubChem (CID 166531553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).