[(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate

C29H41N5O6 — CID 174107739

About [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate

[(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate (PubChem CID 174107739) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
• PubChem CID: 174107739
• Molecular Formula: C29H41N5O6
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.31
• IUPAC Name: [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
• SMILES: CCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@@H](COC(=O)CC4CCCCCC4)C[C@H]3O)ccc12
• InChI: InChI=1S/C29H41N5O6/c1-4-5-14-39-28(2,3)27(37)33-26-22-12-13-23(34(22)32-19-31-26)29(18-30)24(35)16-21(40-29)17-38-25(36)15-20-10-8-6-7-9-11-20/h12-13,19-21,24,35H,4-11,14-17H2,1-3H3,(H,31,32,33,37)/t21-,24-,29+/m1/s1
• InChIKey: IGJSPXHRANNWJT-OGQCEUPSSA-N
• XLogP: 4.04
• TPSA: 148.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate?

The IUPAC name of [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate (CID 174107739) is [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate.

What is the SMILES notation for [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate?

The canonical SMILES for [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate is CCCCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@@H](COC(=O)CC4CCCCCC4)C[C@H]3O)ccc12.

What is the InChIKey of [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate?

The InChIKey is IGJSPXHRANNWJT-OGQCEUPSSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-4-5-14-39-28(2,3)27(37)33-26-22-12-13-23(34(22)32-19-31-26)29(18-30)24(35)16-21(40-29)17-38-25(36)15-20-10-8-6-7-9-11-20/h12-13,19-21,24,35H,4-11,14-17H2,1-3H3,(H,31,32,33,37)/t21-,24-,29+/m1/s1.

What are the key properties of [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate?

[(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate has a molecular weight of 555.68 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate is sourced from PubChem (CID 174107739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).