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

C19H17N5O5 — CID 167155699

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H17N5O5/c20-9-19(14-7-6-12-17(21)22-10-23-24(12)14)16(26)15(25)13(29-19)8-28-18(27)11-4-2-1-3-5-11/h1-7,10,13,15-16,25-26H,8H2,(H2,21,22,23)/t13-,15-,16-,19+/m1/s1
InChIKeyKAOMJZICVJJDGN-ZIGSKRJUSA-N
MW395.38 g/mol
LogP0.01
Rot. Bonds4

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

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate (PubChem CID 167155699) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate
PubChem CID167155699
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H17N5O5/c20-9-19(14-7-6-12-17(21)22-10-23-24(12)14)16(26)15(25)13(29-19)8-28-18(27)11-4-2-1-3-5-11/h1-7,10,13,15-16,25-26H,8H2,(H2,21,22,23)/t13-,15-,16-,19+/m1/s1
InChIKeyKAOMJZICVJJDGN-ZIGSKRJUSA-N
XLogP0.01
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate (CID 167155699) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate is N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is KAOMJZICVJJDGN-ZIGSKRJUSA-N. The full InChI is InChI=1S/C19H17N5O5/c20-9-19(14-7-6-12-17(21)22-10-23-24(12)14)16(26)15(25)13(29-19)8-28-18(27)11-4-2-1-3-5-11/h1-7,10,13,15-16,25-26H,8H2,(H2,21,22,23)/t13-,15-,16-,19+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 395.38 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 167155699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).