[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

C181H177Cl7F2N24O39S — CID 160641141

IUPAC[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
SMILESCCC(=O)OC(C)(COC(=O)CN)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.CCC(=O)OC1(COc2ccc(-n3cnn4cc(-c5ccc(Cl)cn5)cc4c3=O)cc2OC)CC(F)(F)C1.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)CS(=O)(=O)CC.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)C1CC1.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.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](O)OC
InChIInChI=1S/C28H29ClN4O7.C28H30ClN3O5.C27H28ClN3O7S.C26H23ClF2N4O5.C26H25ClN4O5.C24H22ClN3O5.C22H20ClN3O5/c1-4-25(34)40-28(2,16-39-26(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;1-3-23(34)38-25(12-26(28,29)13-25)14-37-21-7-5-18(9-22(21)36-2)32-15-31-33-11-16(8-20(33)24(32)35)19-6-4-17(27)10-30-19;1-3-25(32)36-24(16-4-5-16)14-35-22-9-7-19(11-23(22)34-2)30-15-29-31-13-17(10-21(31)26(30)33)20-8-6-18(27)12-28-20;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;1-29-20-10-17(7-8-19(20)31-12-21(27)30-2)25-13-24-26-11-15(9-18(26)22(25)28)14-3-5-16(23)6-4-14/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;4-11,15H,3,12-14H2,1-2H3;6-13,15-16,24H,3-5,14H2,1-2H3;4-12,14,31H,13H2,1-3H3;3-11,13,21,27H,12H2,1-2H3/t;18?,19-;22-;;24-;;21-/m.00.0.1/s1
InChIKeyRJENPMBRPAIWTK-UFNHTRNBSA-N
MW3630.77 g/mol
LogP28.49
Rot. Bonds62

About [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

[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 (PubChem CID 160641141) has the molecular formula C181H177Cl7F2N24O39S and a molecular weight of 3630.77 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160641141
Molecular FormulaC181H177Cl7F2N24O39S
Molecular Weight3630.77 g/mol
Exact Mass3625.01
IUPAC Name[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
SMILESCCC(=O)OC(C)(COC(=O)CN)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.CCC(=O)OC1(COc2ccc(-n3cnn4cc(-c5ccc(Cl)cn5)cc4c3=O)cc2OC)CC(F)(F)C1.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)CS(=O)(=O)CC.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)C1CC1.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.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](O)OC
InChIInChI=1S/C28H29ClN4O7.C28H30ClN3O5.C27H28ClN3O7S.C26H23ClF2N4O5.C26H25ClN4O5.C24H22ClN3O5.C22H20ClN3O5/c1-4-25(34)40-28(2,16-39-26(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;1-3-23(34)38-25(12-26(28,29)13-25)14-37-21-7-5-18(9-22(21)36-2)32-15-31-33-11-16(8-20(33)24(32)35)19-6-4-17(27)10-30-19;1-3-25(32)36-24(16-4-5-16)14-35-22-9-7-19(11-23(22)34-2)30-15-29-31-13-17(10-21(31)26(30)33)20-8-6-18(27)12-28-20;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;1-29-20-10-17(7-8-19(20)31-12-21(27)30-2)25-13-24-26-11-15(9-18(26)22(25)28)14-3-5-16(23)6-4-14/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;4-11,15H,3,12-14H2,1-2H3;6-13,15-16,24H,3-5,14H2,1-2H3;4-12,14,31H,13H2,1-3H3;3-11,13,21,27H,12H2,1-2H3/t;18?,19-;22-;;24-;;21-/m.00.0.1/s1
InChIKeyRJENPMBRPAIWTK-UFNHTRNBSA-N
XLogP28.49
TPSA714.82 Ų
H-Bond Donors3
H-Bond Acceptors63
Rotatable Bonds62
Heavy Atoms254
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003630.77
LogP ≤ 528.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [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 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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(=O)OC(C)(COC(=O)CN)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.CCC(=O)OC1(COc2ccc(-n3cnn4cc(-c5ccc(Cl)cn5)cc4c3=O)cc2OC)CC(F)(F)C1.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)CS(=O)(=O)CC.CCC(=O)O[C@@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cn4)cc3c2=O)cc1OC)C1CC1.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.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](O)OC.
What is the InChIKey of [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?
The InChIKey is RJENPMBRPAIWTK-UFNHTRNBSA-N. The full InChI is InChI=1S/C28H29ClN4O7.C28H30ClN3O5.C27H28ClN3O7S.C26H23ClF2N4O5.C26H25ClN4O5.C24H22ClN3O5.C22H20ClN3O5/c1-4-25(34)40-28(2,16-39-26(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;1-3-23(34)38-25(12-26(28,29)13-25)14-37-21-7-5-18(9-22(21)36-2)32-15-31-33-11-16(8-20(33)24(32)35)19-6-4-17(27)10-30-19;1-3-25(32)36-24(16-4-5-16)14-35-22-9-7-19(11-23(22)34-2)30-15-29-31-13-17(10-21(31)26(30)33)20-8-6-18(27)12-28-20;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;1-29-20-10-17(7-8-19(20)31-12-21(27)30-2)25-13-24-26-11-15(9-18(26)22(25)28)14-3-5-16(23)6-4-14/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;4-11,15H,3,12-14H2,1-2H3;6-13,15-16,24H,3-5,14H2,1-2H3;4-12,14,31H,13H2,1-3H3;3-11,13,21,27H,12H2,1-2H3/t;18?,19-;22-;;24-;;21-/m.00.0.1/s1.
What are the key properties of [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?
[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 has a molecular weight of 3630.77 g/mol, XLogP of 28.49, 62 rotatable bonds, 3 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160641141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).