[7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate

C28H39N5O8 — CID 166530718

IUPAC[7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
SMILESCC(CC1CCCCC1)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(=O)OCOC(=O)C(C)(C)C)ncnn23)O[C@@H]1CO
InChIInChI=1S/C28H39N5O8/c1-17(12-18-8-6-5-7-9-18)40-22-20(13-34)41-28(14-29,23(22)35)21-11-10-19-24(30-15-31-33(19)21)32-26(37)39-16-38-25(36)27(2,3)4/h10-11,15,17-18,20,22-23,34-35H,5-9,12-13,16H2,1-4H3,(H,30,31,32,37)/t17?,20-,22-,23-,28+/m1/s1
InChIKeyHRUSKLATUZPPHR-XFVOOGHJSA-N
MW573.65 g/mol
LogP3.04
Rot. Bonds9

About [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate

[7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 166530718) has the molecular formula C28H39N5O8 and a molecular weight of 573.65 g/mol. Its IUPAC name is [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
PubChem CID166530718
Molecular FormulaC28H39N5O8
Molecular Weight573.65 g/mol
Exact Mass573.28
IUPAC Name[7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
SMILESCC(CC1CCCCC1)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(=O)OCOC(=O)C(C)(C)C)ncnn23)O[C@@H]1CO
InChIInChI=1S/C28H39N5O8/c1-17(12-18-8-6-5-7-9-18)40-22-20(13-34)41-28(14-29,23(22)35)21-11-10-19-24(30-15-31-33(19)21)32-26(37)39-16-38-25(36)27(2,3)4/h10-11,15,17-18,20,22-23,34-35H,5-9,12-13,16H2,1-4H3,(H,30,31,32,37)/t17?,20-,22-,23-,28+/m1/s1
InChIKeyHRUSKLATUZPPHR-XFVOOGHJSA-N
XLogP3.04
TPSA177.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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
[7-[(2R,5R)-2-cyano-5-[(2-cyclohexyl-2-methylpropanoyl)oxymethyl]-3,4-bis(trimethylsilyloxy)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 174094584
[(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-[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
[(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 166531133
[(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,3S,4R,5R)-5-cyano-5-[4-[(2-cyclohexylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3,3-dimethylbutanoate
CID 166531586
[(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate
CID 170063492
[(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-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171807940
[(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
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 169234505

Frequently Asked Questions

What is the IUPAC name of [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate (CID 166530718) is [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate is CC(CC1CCCCC1)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(NC(=O)OCOC(=O)C(C)(C)C)ncnn23)O[C@@H]1CO.
What is the InChIKey of [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The InChIKey is HRUSKLATUZPPHR-XFVOOGHJSA-N. The full InChI is InChI=1S/C28H39N5O8/c1-17(12-18-8-6-5-7-9-18)40-22-20(13-34)41-28(14-29,23(22)35)21-11-10-19-24(30-15-31-33(19)21)32-26(37)39-16-38-25(36)27(2,3)4/h10-11,15,17-18,20,22-23,34-35H,5-9,12-13,16H2,1-4H3,(H,30,31,32,37)/t17?,20-,22-,23-,28+/m1/s1.
What are the key properties of [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate?
[7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 573.65 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 166530718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).