ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C118H133F4N21O28P4S — CID 123295740

IUPACethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(C)C.CCOC(=O)[C@H](CCSC)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C33H34FN6O7P.C31H33FN5O7P.C27H33FN5O7PS.C27H33FN5O7P/c1-4-44-31(42)26(16-22-17-36-25-13-9-8-12-24(22)25)39-48(43,47-23-10-6-5-7-11-23)45-18-28-30(41)32(3,34)33(19-35,46-28)29-15-14-27-21(2)37-20-38-40(27)29;1-4-41-29(39)24(17-22-11-7-5-8-12-22)36-45(40,44-23-13-9-6-10-14-23)42-18-26-28(38)30(3,32)31(19-33,43-26)27-16-15-25-21(2)34-20-35-37(25)27;1-5-37-25(35)20(13-14-42-4)32-41(36,40-19-9-7-6-8-10-19)38-15-22-24(34)26(3,28)27(16-29,39-22)23-12-11-21-18(2)30-17-31-33(21)23;1-6-37-25(35)23(17(2)3)32-41(36,40-19-10-8-7-9-11-19)38-14-21-24(34)26(5,28)27(15-29,39-21)22-13-12-20-18(4)30-16-31-33(20)22/h5-15,17,20,26,28,30,36,41H,4,16,18H2,1-3H3,(H,39,43);5-16,20,24,26,28,38H,4,17-18H2,1-3H3,(H,36,40);6-12,17,20,22,24,34H,5,13-15H2,1-4H3,(H,32,36);7-13,16-17,21,23-24,34H,6,14H2,1-5H3,(H,32,36)/t26-,28+,30+,32+,33-,48?;24-,26+,28+,30+,31-,45?;20-,22+,24+,26+,27-,41?;21-,23+,24-,26-,27+,41?/m0001/s1
InChIKeyMBESICPPJKCWOR-RXSJPZQWSA-N
MW2525.44 g/mol
LogP16.25
Rot. Bonds48

About ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 123295740) has the molecular formula C118H133F4N21O28P4S and a molecular weight of 2525.44 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
PubChem CID123295740
Molecular FormulaC118H133F4N21O28P4S
Molecular Weight2525.44 g/mol
Exact Mass2523.82
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(C)C.CCOC(=O)[C@H](CCSC)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C33H34FN6O7P.C31H33FN5O7P.C27H33FN5O7PS.C27H33FN5O7P/c1-4-44-31(42)26(16-22-17-36-25-13-9-8-12-24(22)25)39-48(43,47-23-10-6-5-7-11-23)45-18-28-30(41)32(3,34)33(19-35,46-28)29-15-14-27-21(2)37-20-38-40(27)29;1-4-41-29(39)24(17-22-11-7-5-8-12-22)36-45(40,44-23-13-9-6-10-14-23)42-18-26-28(38)30(3,32)31(19-33,43-26)27-16-15-25-21(2)34-20-35-37(25)27;1-5-37-25(35)20(13-14-42-4)32-41(36,40-19-9-7-6-8-10-19)38-15-22-24(34)26(3,28)27(16-29,39-22)23-12-11-21-18(2)30-17-31-33(21)23;1-6-37-25(35)23(17(2)3)32-41(36,40-19-10-8-7-9-11-19)38-14-21-24(34)26(5,28)27(15-29,39-21)22-13-12-20-18(4)30-16-31-33(20)22/h5-15,17,20,26,28,30,36,41H,4,16,18H2,1-3H3,(H,39,43);5-16,20,24,26,28,38H,4,17-18H2,1-3H3,(H,36,40);6-12,17,20,22,24,34H,5,13-15H2,1-4H3,(H,32,36);7-13,16-17,21,23-24,34H,6,14H2,1-5H3,(H,32,36)/t26-,28+,30+,32+,33-,48?;24-,26+,28+,30+,31-,45?;20-,22+,24+,26+,27-,41?;21-,23+,24-,26-,27+,41?/m0001/s1
InChIKeyMBESICPPJKCWOR-RXSJPZQWSA-N
XLogP16.25
TPSA644.99 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds48
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002525.44
LogP ≤ 516.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 58039187
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 58039287
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-4-hydroxy-2-[[hydroxy-[(2R)-3-octadecoxy-2-phenylmethoxypropoxy]phosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-2-[(4-methoxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate;[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate
CID 163411322
ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 163995171
[4-(trifluoromethyl)cyclohexyl] (2R)-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-(trifluoromethyl)cyclohexyl] (2R)-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 167553566
[4-(trifluoromethyl)cyclohexyl] (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-(trifluoromethyl)cyclohexyl] (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 167553567
CID 167662660
CID 167662660
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate
CID 51040917
ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 66828203
ethyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 77192973
2-ethylbutyl 2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123632054
ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
CID 126746532

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 123295740) is ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is CCOC(=O)[C@@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1)C(C)C.CCOC(=O)[C@H](CCSC)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is MBESICPPJKCWOR-RXSJPZQWSA-N. The full InChI is InChI=1S/C33H34FN6O7P.C31H33FN5O7P.C27H33FN5O7PS.C27H33FN5O7P/c1-4-44-31(42)26(16-22-17-36-25-13-9-8-12-24(22)25)39-48(43,47-23-10-6-5-7-11-23)45-18-28-30(41)32(3,34)33(19-35,46-28)29-15-14-27-21(2)37-20-38-40(27)29;1-4-41-29(39)24(17-22-11-7-5-8-12-22)36-45(40,44-23-13-9-6-10-14-23)42-18-26-28(38)30(3,32)31(19-33,43-26)27-16-15-25-21(2)34-20-35-37(25)27;1-5-37-25(35)20(13-14-42-4)32-41(36,40-19-9-7-6-8-10-19)38-15-22-24(34)26(3,28)27(16-29,39-22)23-12-11-21-18(2)30-17-31-33(21)23;1-6-37-25(35)23(17(2)3)32-41(36,40-19-10-8-7-9-11-19)38-14-21-24(34)26(5,28)27(15-29,39-21)22-13-12-20-18(4)30-16-31-33(20)22/h5-15,17,20,26,28,30,36,41H,4,16,18H2,1-3H3,(H,39,43);5-16,20,24,26,28,38H,4,17-18H2,1-3H3,(H,36,40);6-12,17,20,22,24,34H,5,13-15H2,1-4H3,(H,32,36);7-13,16-17,21,23-24,34H,6,14H2,1-5H3,(H,32,36)/t26-,28+,30+,32+,33-,48?;24-,26+,28+,30+,31-,45?;20-,22+,24+,26+,27-,41?;21-,23+,24-,26-,27+,41?/m0001/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 2525.44 g/mol, XLogP of 16.25, 48 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-methylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-4-methylsulfanylbutanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 123295740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).