[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate

C26H28N6O9 — CID 170055047

IUPAC[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate
SMILESCC(=O)OCOC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(NC(=O)[C@@H](N)Cc4ccc(C)cc4)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H28N6O9/c1-14-3-5-16(6-4-14)9-17(28)24(36)31-23-18-7-8-20(32(18)30-12-29-23)26(11-27)22(35)21(34)19(41-26)10-38-25(37)40-13-39-15(2)33/h3-8,12,17,19,21-22,34-35H,9-10,13,28H2,1-2H3,(H,29,30,31,36)/t17-,19+,21+,22+,26-/m0/s1
InChIKeyVICARTQPXWGVPS-XLPFSFBFSA-N
MW568.54 g/mol
LogP0.06
Rot. Bonds9

About [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate

[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate (PubChem CID 170055047) has the molecular formula C26H28N6O9 and a molecular weight of 568.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate
PubChem CID170055047
Molecular FormulaC26H28N6O9
Molecular Weight568.54 g/mol
Exact Mass568.19
IUPAC Name[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate
SMILESCC(=O)OCOC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(NC(=O)[C@@H](N)Cc4ccc(C)cc4)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H28N6O9/c1-14-3-5-16(6-4-14)9-17(28)24(36)31-23-18-7-8-20(32(18)30-12-29-23)26(11-27)22(35)21(34)19(41-26)10-38-25(37)40-13-39-15(2)33/h3-8,12,17,19,21-22,34-35H,9-10,13,28H2,1-2H3,(H,29,30,31,36)/t17-,19+,21+,22+,26-/m0/s1
InChIKeyVICARTQPXWGVPS-XLPFSFBFSA-N
XLogP0.06
TPSA220.62 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.54
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate
CID 170064763
[(2R,3S,4R,5R)-3-(acetyloxymethoxycarbonyloxy)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-aminoacetate
CID 170057559
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 166530735
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 168841339
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 166530815
(2S)-N-[7-[(3aR,4R,6R,6aR)-4-cyano-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-amino-3-(4-fluorophenyl)propanamide
CID 167334689
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167334662
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate
CID 166531031
tert-butyl N-[(2S)-1-[[7-[(2R,3R,4S,5R)-2-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 166531511
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
CID 170229753
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pyrimidin-2-yl carbonate
CID 169042954
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2,3,3-trimethylbutanoate
CID 170054971

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate (CID 170055047) is [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate is CC(=O)OCOC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(NC(=O)[C@@H](N)Cc4ccc(C)cc4)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate?
The InChIKey is VICARTQPXWGVPS-XLPFSFBFSA-N. The full InChI is InChI=1S/C26H28N6O9/c1-14-3-5-16(6-4-14)9-17(28)24(36)31-23-18-7-8-20(32(18)30-12-29-23)26(11-27)22(35)21(34)19(41-26)10-38-25(37)40-13-39-15(2)33/h3-8,12,17,19,21-22,34-35H,9-10,13,28H2,1-2H3,(H,29,30,31,36)/t17-,19+,21+,22+,26-/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate?
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate has a molecular weight of 568.54 g/mol, XLogP of 0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate is sourced from PubChem (CID 170055047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).