[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate

C24H27N5O6 — CID 167257932

IUPAC[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(O)c4ccccc4)ncnn23)O[C@@H]1CO
InChIInChI=1S/C24H27N5O6/c1-14(2)10-19(31)34-20-17(11-30)35-24(12-25,21(20)32)18-9-8-16-22(26-13-27-29(16)18)28-23(33)15-6-4-3-5-7-15/h3-9,13-14,17,20-21,23,30,32-33H,10-11H2,1-2H3,(H,26,27,28)/t17-,20-,21-,23?,24+/m1/s1
InChIKeyUCADGIVIIRROQO-DDTLCISMSA-N
MW481.51 g/mol
LogP1.26
Rot. Bonds8

About [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate (PubChem CID 167257932) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate
PubChem CID167257932
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(O)c4ccccc4)ncnn23)O[C@@H]1CO
InChIInChI=1S/C24H27N5O6/c1-14(2)10-19(31)34-20-17(11-30)35-24(12-25,21(20)32)18-9-8-16-22(26-13-27-29(16)18)28-23(33)15-6-4-3-5-7-15/h3-9,13-14,17,20-21,23,30,32-33H,10-11H2,1-2H3,(H,26,27,28)/t17-,20-,21-,23?,24+/m1/s1
InChIKeyUCADGIVIIRROQO-DDTLCISMSA-N
XLogP1.26
TPSA162.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate 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,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
CID 167258814
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-[4-(propan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolane-2-carbonitrile
CID 170107853
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 171807893
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2,3-dimethylbutanoate
CID 170054858
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-ethyl-4-hydroxyoxolan-3-yl] 2-phenylacetate
CID 170054835
[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate
CID 166531466
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-cyclohexylacetate
CID 166531553
[(2R,3S,4R,5R)-5-cyano-5-[4-[[(2S)-2,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 171807974
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 170054877
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 167257744
[(2R,3S,4R,5R)-5-cyano-2-ethyl-4-hydroxy-5-[4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 2-phenylacetate
CID 170054829

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate (CID 167257932) is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(O)c4ccccc4)ncnn23)O[C@@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate?
The InChIKey is UCADGIVIIRROQO-DDTLCISMSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-14(2)10-19(31)34-20-17(11-30)35-24(12-25,21(20)32)18-9-8-16-22(26-13-27-29(16)18)28-23(33)15-6-4-3-5-7-15/h3-9,13-14,17,20-21,23,30,32-33H,10-11H2,1-2H3,(H,26,27,28)/t17-,20-,21-,23?,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate?
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate has a molecular weight of 481.51 g/mol, XLogP of 1.26, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate is sourced from PubChem (CID 167257932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).