[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate

C31H36F6N4O6 — CID 170258345

IUPAC[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate
SMILESCc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCC(C(F)(F)F)CC4)[C@@H](OC(=O)CC4CCC(C(F)(F)F)CC4)[C@H]3O)ccc12
InChIInChI=1S/C31H36F6N4O6/c1-17-22-10-11-24(41(22)40-16-39-17)29(15-38)28(44)27(46-26(43)13-19-4-8-21(9-5-19)31(35,36)37)23(47-29)14-45-25(42)12-18-2-6-20(7-3-18)30(32,33)34/h10-11,16,18-21,23,27-28,44H,2-9,12-14H2,1H3/t18?,19?,20?,21?,23-,27-,28-,29+/m1/s1
InChIKeyYMXNVMXPGGQTGA-PWZPCMICSA-N
MW674.64 g/mol
LogP5.49
Rot. Bonds8

About [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate (PubChem CID 170258345) has the molecular formula C31H36F6N4O6 and a molecular weight of 674.64 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate
PubChem CID170258345
Molecular FormulaC31H36F6N4O6
Molecular Weight674.64 g/mol
Exact Mass674.25
IUPAC Name[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate
SMILESCc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCC(C(F)(F)F)CC4)[C@@H](OC(=O)CC4CCC(C(F)(F)F)CC4)[C@H]3O)ccc12
InChIInChI=1S/C31H36F6N4O6/c1-17-22-10-11-24(41(22)40-16-39-17)29(15-38)28(44)27(46-26(43)13-19-4-8-21(9-5-19)31(35,36)37)23(47-29)14-45-25(42)12-18-2-6-20(7-3-18)30(32,33)34/h10-11,16,18-21,23,27-28,44H,2-9,12-14H2,1H3/t18?,19?,20?,21?,23-,27-,28-,29+/m1/s1
InChIKeyYMXNVMXPGGQTGA-PWZPCMICSA-N
XLogP5.49
TPSA136.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate
CID 170258311
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054948
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 167259073
[(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-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170258316
[(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
[(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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(3-aminocyclopentyl)acetate
CID 171753894
[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1,1-dioxothian-4-yl)acetate
CID 166530733
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170258321
[(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-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-2-[(2-cyclopentylacetyl)oxymethyl]-4-hydroxyoxolan-3-yl] (2R)-2-amino-3-methylbutanoate
CID 171807827

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate (CID 170258345) is [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate is Cc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCC(C(F)(F)F)CC4)[C@@H](OC(=O)CC4CCC(C(F)(F)F)CC4)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate?
The InChIKey is YMXNVMXPGGQTGA-PWZPCMICSA-N. The full InChI is InChI=1S/C31H36F6N4O6/c1-17-22-10-11-24(41(22)40-16-39-17)29(15-38)28(44)27(46-26(43)13-19-4-8-21(9-5-19)31(35,36)37)23(47-29)14-45-25(42)12-18-2-6-20(7-3-18)30(32,33)34/h10-11,16,18-21,23,27-28,44H,2-9,12-14H2,1H3/t18?,19?,20?,21?,23-,27-,28-,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate?
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate has a molecular weight of 674.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate is sourced from PubChem (CID 170258345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).