[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol

C70H108F8N5O12P — CID 163550888

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(F)cc(C(F)(F)F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C41H60F4N5O9P.C29H48F4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-55-25-33(56-24-30-21-31(41(43,44)45)23-32(42)22-30)26-57-60(53,54)58-27-35-37(51)38(52)40(28-46,59-35)36-19-18-34-39(47)48-29-49-50(34)36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-24-28(22-34)36-23-25-19-26(29(31,32)33)21-27(30)20-25/h18-19,21-23,29,33,35,37-38,51-52H,2-17,20,24-27H2,1H3,(H,53,54)(H2,47,48,49);19-21,28,34H,2-18,22-24H2,1H3/t33-,35-,37-,38-,40+;28-/m10/s1
InChIKeyFIYWDNODEZRQJL-HCSHGYGVSA-N
MW1394.61 g/mol
LogP17.31
Rot. Bonds52

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol (PubChem CID 163550888) has the molecular formula C70H108F8N5O12P and a molecular weight of 1394.61 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol
PubChem CID163550888
Molecular FormulaC70H108F8N5O12P
Molecular Weight1394.61 g/mol
Exact Mass1393.76
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(F)cc(C(F)(F)F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C41H60F4N5O9P.C29H48F4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-55-25-33(56-24-30-21-31(41(43,44)45)23-32(42)22-30)26-57-60(53,54)58-27-35-37(51)38(52)40(28-46,59-35)36-19-18-34-39(47)48-29-49-50(34)36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-24-28(22-34)36-23-25-19-26(29(31,32)33)21-27(30)20-25/h18-19,21-23,29,33,35,37-38,51-52H,2-17,20,24-27H2,1H3,(H,53,54)(H2,47,48,49);19-21,28,34H,2-18,22-24H2,1H3/t33-,35-,37-,38-,40+;28-/m10/s1
InChIKeyFIYWDNODEZRQJL-HCSHGYGVSA-N
XLogP17.31
TPSA242.60 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.61
LogP ≤ 517.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol (CID 163550888) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(F)cc(C(F)(F)F)c1.CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol?
The InChIKey is FIYWDNODEZRQJL-HCSHGYGVSA-N. The full InChI is InChI=1S/C41H60F4N5O9P.C29H48F4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-55-25-33(56-24-30-21-31(41(43,44)45)23-32(42)22-30)26-57-60(53,54)58-27-35-37(51)38(52)40(28-46,59-35)36-19-18-34-39(47)48-29-49-50(34)36;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-24-28(22-34)36-23-25-19-26(29(31,32)33)21-27(30)20-25/h18-19,21-23,29,33,35,37-38,51-52H,2-17,20,24-27H2,1H3,(H,53,54)(H2,47,48,49);19-21,28,34H,2-18,22-24H2,1H3/t33-,35-,37-,38-,40+;28-/m10/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol has a molecular weight of 1394.61 g/mol, XLogP of 17.31, 52 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropyl] hydrogen phosphate;(2S)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3-octadecoxypropan-1-ol is sourced from PubChem (CID 163550888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).