[(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate

C19H21N5O7 — CID 169066181

About [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate

[(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate (PubChem CID 169066181) has the molecular formula C19H21N5O7 and a molecular weight of 431.41 g/mol. Its IUPAC name is [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate
• PubChem CID: 169066181
• Molecular Formula: C19H21N5O7
• Molecular Weight: 431.41 g/mol
• Exact Mass: 431.14
• IUPAC Name: [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate
• SMILES: COC(=O)OC[C@H]1C[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C19H21N5O7/c1-10(25)30-15-12(7-29-18(27)28-3)6-19(8-20,16(15)31-11(2)26)14-5-4-13-17(21)22-9-23-24(13)14/h4-5,9,12,15-16H,6-7H2,1-3H3,(H2,21,22,23)/t12-,15-,16-,19-/m1/s1
• InChIKey: UTBBPJULOUUQDX-BGIGGGFGSA-N
• XLogP: 0.74
• TPSA: 168.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.41
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate?

The IUPAC name of [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate (CID 169066181) is [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate.

What is the SMILES notation for [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate?

The canonical SMILES for [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate is COC(=O)OC[C@H]1C[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate?

The InChIKey is UTBBPJULOUUQDX-BGIGGGFGSA-N. The full InChI is InChI=1S/C19H21N5O7/c1-10(25)30-15-12(7-29-18(27)28-3)6-19(8-20,16(15)31-11(2)26)14-5-4-13-17(21)22-9-23-24(13)14/h4-5,9,12,15-16H,6-7H2,1-3H3,(H2,21,22,23)/t12-,15-,16-,19-/m1/s1.

What are the key properties of [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate?

[(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate has a molecular weight of 431.41 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,5R)-2-acetyloxy-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-5-(methoxycarbonyloxymethyl)cyclopentyl] acetate is sourced from PubChem (CID 169066181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).