[2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate

C130H131Cl5N16O28S — CID 157165108

IUPAC[2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate
SMILESCCC(=O)OCC(C)(COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)OC(=O)CN.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)CS(=O)(=O)CC.CC[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(O)C(C)=O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)OC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C28H29ClN4O7.C28H30ClN3O5.C27H28ClN3O7S.C24H22ClN3O5.C23H22ClN3O4/c1-4-25(34)39-16-28(2,40-26(35)13-30)15-38-23-10-9-21(12-24(23)37-3)32-17-31-33-14-19(11-22(33)27(32)36)18-5-7-20(29)8-6-18;1-17(2)19(4)28(34)37-18(3)15-36-25-11-10-23(13-26(25)35-5)31-16-30-32-14-21(12-24(32)27(31)33)20-6-8-22(29)9-7-20;1-4-26(32)38-22(16-39(34,35)5-2)15-37-24-11-10-21(13-25(24)36-3)30-17-29-31-14-19(12-23(31)27(30)33)18-6-8-20(28)9-7-18;1-15(29)24(2,31)13-33-21-9-8-19(11-22(21)32-3)27-14-26-28-12-17(10-20(28)23(27)30)16-4-6-18(25)7-5-16;1-3-19(28)13-31-21-9-8-18(11-22(21)30-2)26-14-25-27-12-16(10-20(27)23(26)29)15-4-6-17(24)7-5-15/h5-12,14,17H,4,13,15-16,30H2,1-3H3;6-14,16-19H,15H2,1-5H3;6-14,17,22H,4-5,15-16H2,1-3H3;4-12,14,31H,13H2,1-3H3;4-12,14,19,28H,3,13H2,1-2H3/t;18?,19-;22-;;19-/m.00.1/s1
InChIKeyAMUWBKYKOHQTHH-IGUWJGDBSA-N
MW2574.89 g/mol
LogP20.27
Rot. Bonds45

About [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate

[2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate (PubChem CID 157165108) has the molecular formula C130H131Cl5N16O28S and a molecular weight of 2574.89 g/mol. Its IUPAC name is [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate
PubChem CID157165108
Molecular FormulaC130H131Cl5N16O28S
Molecular Weight2574.89 g/mol
Exact Mass2570.75
IUPAC Name[2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate
SMILESCCC(=O)OCC(C)(COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)OC(=O)CN.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)CS(=O)(=O)CC.CC[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(O)C(C)=O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)OC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C28H29ClN4O7.C28H30ClN3O5.C27H28ClN3O7S.C24H22ClN3O5.C23H22ClN3O4/c1-4-25(34)39-16-28(2,40-26(35)13-30)15-38-23-10-9-21(12-24(23)37-3)32-17-31-33-14-19(11-22(33)27(32)36)18-5-7-20(29)8-6-18;1-17(2)19(4)28(34)37-18(3)15-36-25-11-10-23(13-26(25)35-5)31-16-30-32-14-21(12-24(32)27(31)33)20-6-8-22(29)9-7-20;1-4-26(32)38-22(16-39(34,35)5-2)15-37-24-11-10-21(13-25(24)36-3)30-17-29-31-14-19(12-23(31)27(30)33)18-6-8-20(28)9-7-18;1-15(29)24(2,31)13-33-21-9-8-19(11-22(21)32-3)27-14-26-28-12-17(10-20(28)23(27)30)16-4-6-18(25)7-5-16;1-3-19(28)13-31-21-9-8-18(11-22(21)30-2)26-14-25-27-12-16(10-20(27)23(26)29)15-4-6-17(24)7-5-15/h5-12,14,17H,4,13,15-16,30H2,1-3H3;6-14,16-19H,15H2,1-5H3;6-14,17,22H,4-5,15-16H2,1-3H3;4-12,14,31H,13H2,1-3H3;4-12,14,19,28H,3,13H2,1-2H3/t;18?,19-;22-;;19-/m.00.1/s1
InChIKeyAMUWBKYKOHQTHH-IGUWJGDBSA-N
XLogP20.27
TPSA511.69 Ų
H-Bond Donors3
H-Bond Acceptors44
Rotatable Bonds45
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002574.89
LogP ≤ 520.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate with MolForge

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Related Compounds

[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
CID 45279149
[(3R,4S)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate;[1-[[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate;6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloropyrimidin-2-yl)-3-[4-[(3-fluoro-1-hydroxy-3-methylcyclobutyl)methoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[1-[[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate
CID 157468573
[1-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxy-2-methoxyethoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate;[(1R)-2-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] propanoate;[1-[[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]methyl]-3,3-difluorocyclobutyl] propanoate
CID 160641141
3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(5-chloro-2-pyridinyl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate;[(2S)-1-[4-[6-(5-chloropyrimidin-2-yl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
CID 159155633
3-[4-[2-(3-aminoprop-1-en-2-yloxy)-2-methylpropoxy]-3-methoxyphenyl]-6-(5-chloro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[6-(2-hydroxypropan-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate;[(2S)-1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
CID 159881509
6-(4-chlorophenyl)-3-[4-(2-hydroxybutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl] (2S)-2,3-dimethylbutanoate
CID 161941157

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate?
The IUPAC name of [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate (CID 157165108) is [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate?
The canonical SMILES for [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate is CCC(=O)OCC(C)(COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)OC(=O)CN.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)CS(=O)(=O)CC.CC[C@@H](O)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(O)C(C)=O.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)OC(=O)[C@@H](C)C(C)C.
What is the InChIKey of [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate?
The InChIKey is AMUWBKYKOHQTHH-IGUWJGDBSA-N. The full InChI is InChI=1S/C28H29ClN4O7.C28H30ClN3O5.C27H28ClN3O7S.C24H22ClN3O5.C23H22ClN3O4/c1-4-25(34)39-16-28(2,40-26(35)13-30)15-38-23-10-9-21(12-24(23)37-3)32-17-31-33-14-19(11-22(33)27(32)36)18-5-7-20(29)8-6-18;1-17(2)19(4)28(34)37-18(3)15-36-25-11-10-23(13-26(25)35-5)31-16-30-32-14-21(12-24(32)27(31)33)20-6-8-22(29)9-7-20;1-4-26(32)38-22(16-39(34,35)5-2)15-37-24-11-10-21(13-25(24)36-3)30-17-29-31-14-19(12-23(31)27(30)33)18-6-8-20(28)9-7-18;1-15(29)24(2,31)13-33-21-9-8-19(11-22(21)32-3)27-14-26-28-12-17(10-20(28)23(27)30)16-4-6-18(25)7-5-16;1-3-19(28)13-31-21-9-8-18(11-22(21)30-2)26-14-25-27-12-16(10-20(27)23(26)29)15-4-6-17(24)7-5-15/h5-12,14,17H,4,13,15-16,30H2,1-3H3;6-14,16-19H,15H2,1-5H3;6-14,17,22H,4-5,15-16H2,1-3H3;4-12,14,31H,13H2,1-3H3;4-12,14,19,28H,3,13H2,1-2H3/t;18?,19-;22-;;19-/m.00.1/s1.
What are the key properties of [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate?
[2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate has a molecular weight of 2574.89 g/mol, XLogP of 20.27, 45 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoacetyl)oxy-3-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropyl] propanoate;6-(4-chlorophenyl)-3-[4-[(2R)-2-hydroxybutoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methyl-3-oxobutoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] propanoate;1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]propan-2-yl (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 157165108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).