(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H38F2N7O8P — CID 170233778

IUPAC(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(=O)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@]1(C#N)COP(=O)(N[C@@H](C)C(=O)OC1CCN(CC)CC1(F)F)Oc1ccccc1
InChIInChI=1S/C31H38F2N7O8P/c1-4-27(41)45-26-15-24(22-11-12-23-28(35)36-19-37-40(22)23)47-30(26,16-34)18-44-49(43,48-21-9-7-6-8-10-21)38-20(3)29(42)46-25-13-14-39(5-2)17-31(25,32)33/h6-12,19-20,24-26H,4-5,13-15,17-18H2,1-3H3,(H,38,43)(H2,35,36,37)/t20-,24+,25?,26-,30+,49?/m0/s1
InChIKeyBTNFECDFNHRIIX-ZROHKIFASA-N
MW705.66 g/mol
LogP3.81
Rot. Bonds13

About (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170233778) has the molecular formula C31H38F2N7O8P and a molecular weight of 705.66 g/mol. Its IUPAC name is (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID170233778
Molecular FormulaC31H38F2N7O8P
Molecular Weight705.66 g/mol
Exact Mass705.25
IUPAC Name(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(=O)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@]1(C#N)COP(=O)(N[C@@H](C)C(=O)OC1CCN(CC)CC1(F)F)Oc1ccccc1
InChIInChI=1S/C31H38F2N7O8P/c1-4-27(41)45-26-15-24(22-11-12-23-28(35)36-19-37-40(22)23)47-30(26,16-34)18-44-49(43,48-21-9-7-6-8-10-21)38-20(3)29(42)46-25-13-14-39(5-2)17-31(25,32)33/h6-12,19-20,24-26H,4-5,13-15,17-18H2,1-3H3,(H,38,43)(H2,35,36,37)/t20-,24+,25?,26-,30+,49?/m0/s1
InChIKeyBTNFECDFNHRIIX-ZROHKIFASA-N
XLogP3.81
TPSA192.63 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.66
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

cyclobutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166740905
(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 170235082
(4,4-difluorocyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;(4,4-difluorocyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167594071
(4,4-difluorocyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166023266
(4,4-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835680
methyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161424878
[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835478
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 157262543
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[[1-oxo-1-[4-(trifluoromethyl)cyclohexyl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 166731855
(3,3-dimethylcyclohexyl) (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835222
cyclopropylmethyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835352
(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166731669

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170233778) is (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@]1(C#N)COP(=O)(N[C@@H](C)C(=O)OC1CCN(CC)CC1(F)F)Oc1ccccc1.
What is the InChIKey of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is BTNFECDFNHRIIX-ZROHKIFASA-N. The full InChI is InChI=1S/C31H38F2N7O8P/c1-4-27(41)45-26-15-24(22-11-12-23-28(35)36-19-37-40(22)23)47-30(26,16-34)18-44-49(43,48-21-9-7-6-8-10-21)38-20(3)29(42)46-25-13-14-39(5-2)17-31(25,32)33/h6-12,19-20,24-26H,4-5,13-15,17-18H2,1-3H3,(H,38,43)(H2,35,36,37)/t20-,24+,25?,26-,30+,49?/m0/s1.
What are the key properties of (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 705.66 g/mol, XLogP of 3.81, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3-propanoyloxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170233778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).