[(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate

C55H68FN7O10Si — CID 166531299

IUPAC[(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](OC(=O)CC4(NC(=O)OC(C)(C)C)CCCCC4)[C@H]3O)ccc12
InChIInChI=1S/C55H68FN7O10Si/c1-51(2,3)72-49(67)60-40(31-36-23-25-37(56)26-24-36)48(66)61-47-41-27-28-43(63(41)59-35-58-47)55(34-57)46(65)45(70-44(64)32-54(29-17-12-18-30-54)62-50(68)73-52(4,5)6)42(71-55)33-69-74(53(7,8)9,38-19-13-10-14-20-38)39-21-15-11-16-22-39/h10-11,13-16,19-28,35,40,42,45-46,65H,12,17-18,29-33H2,1-9H3,(H,60,67)(H,62,68)(H,58,59,61,66)/t40-,42+,45+,46+,55-/m0/s1
InChIKeyOLRXUMRFHDREFI-NCXSIVEOSA-N
MW1034.27 g/mol
LogP7.53
Rot. Bonds15

About [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate

[(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate (PubChem CID 166531299) has the molecular formula C55H68FN7O10Si and a molecular weight of 1034.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
PubChem CID166531299
Molecular FormulaC55H68FN7O10Si
Molecular Weight1034.27 g/mol
Exact Mass1033.48
IUPAC Name[(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](OC(=O)CC4(NC(=O)OC(C)(C)C)CCCCC4)[C@H]3O)ccc12
InChIInChI=1S/C55H68FN7O10Si/c1-51(2,3)72-49(67)60-40(31-36-23-25-37(56)26-24-36)48(66)61-47-41-27-28-43(63(41)59-35-58-47)55(34-57)46(65)45(70-44(64)32-54(29-17-12-18-30-54)62-50(68)73-52(4,5)6)42(71-55)33-69-74(53(7,8)9,38-19-13-10-14-20-38)39-21-15-11-16-22-39/h10-11,13-16,19-28,35,40,42,45-46,65H,12,17-18,29-33H2,1-9H3,(H,60,67)(H,62,68)(H,58,59,61,66)/t40-,42+,45+,46+,55-/m0/s1
InChIKeyOLRXUMRFHDREFI-NCXSIVEOSA-N
XLogP7.53
TPSA224.73 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.27
LogP ≤ 57.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate with MolForge

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Related Compounds

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-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
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-propanoyloxyoxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166530845
[(3aR,4R,6R,6aR)-4-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 167334676
[(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-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-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-cyano-2-[(2-cyclobutylacetyl)oxymethyl]-5-[4-[(2-ethoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 169234560
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[4-[[(2S)-2-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2R)-2-amino-3,3-dimethylbutanoate
CID 176828257
[(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)-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)-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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate?
The IUPAC name of [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate (CID 166531299) is [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate?
The canonical SMILES for [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](OC(=O)CC4(NC(=O)OC(C)(C)C)CCCCC4)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate?
The InChIKey is OLRXUMRFHDREFI-NCXSIVEOSA-N. The full InChI is InChI=1S/C55H68FN7O10Si/c1-51(2,3)72-49(67)60-40(31-36-23-25-37(56)26-24-36)48(66)61-47-41-27-28-43(63(41)59-35-58-47)55(34-57)46(65)45(70-44(64)32-54(29-17-12-18-30-54)62-50(68)73-52(4,5)6)42(71-55)33-69-74(53(7,8)9,38-19-13-10-14-20-38)39-21-15-11-16-22-39/h10-11,13-16,19-28,35,40,42,45-46,65H,12,17-18,29-33H2,1-9H3,(H,60,67)(H,62,68)(H,58,59,61,66)/t40-,42+,45+,46+,55-/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate?
[(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate has a molecular weight of 1034.27 g/mol, XLogP of 7.53, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-5-[4-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-3-yl] 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetate is sourced from PubChem (CID 166531299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).