[(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate

C27H29N5O6 — CID 170056944

About [(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate

[(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate (PubChem CID 170056944) has the molecular formula C27H29N5O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
• PubChem CID: 170056944
• Molecular Formula: C27H29N5O6
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.21
• IUPAC Name: [(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
• SMILES: N#CC1(c2ccc3c(NC(=O)c4ccccc4)ncnn23)O[C@H](COC(=O)CC2CCCCC2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C27H29N5O6/c28-15-27(24(35)23(34)20(38-27)14-37-22(33)13-17-7-3-1-4-8-17)21-12-11-19-25(29-16-30-32(19)21)31-26(36)18-9-5-2-6-10-18/h2,5-6,9-12,16-17,20,23-24,34-35H,1,3-4,7-8,13-14H2,(H,29,30,31,36)/t20-,23-,24-,27?/m1/s1
• InChIKey: QYKNXPLTEZNFAM-OTXCADGQSA-N
• XLogP: 2.33
• TPSA: 159.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate (CID 170056944) is [(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate.

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

The canonical SMILES for [(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate is N#CC1(c2ccc3c(NC(=O)c4ccccc4)ncnn23)O[C@H](COC(=O)CC2CCCCC2)[C@@H](O)[C@H]1O.

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

The InChIKey is QYKNXPLTEZNFAM-OTXCADGQSA-N. The full InChI is InChI=1S/C27H29N5O6/c28-15-27(24(35)23(34)20(38-27)14-37-22(33)13-17-7-3-1-4-8-17)21-12-11-19-25(29-16-30-32(19)21)31-26(36)18-9-5-2-6-10-18/h2,5-6,9-12,16-17,20,23-24,34-35H,1,3-4,7-8,13-14H2,(H,29,30,31,36)/t20-,23-,24-,27?/m1/s1.

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

[(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate has a molecular weight of 519.56 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate is sourced from PubChem (CID 170056944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).