4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol

C184H179B2Br4F32N23O20 — CID 159392320

IUPAC4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol
SMILESC#CC(C)(C)O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](N)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(B(O)O)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.FC(F)(F)CCc1nnc2c(Br)cccn12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C38H31F9N6O2.C33H33F5N4O3.C27H24F5N5O.C24H28BF2NO5.C19H21BBrF2NO4.C19H19Br2F2NO2.C10H8F4N2O2.C9H7BrF3N3.C5H8O/c1-36(2,55)9-7-23-5-6-25(26-4-3-11-52-29(49-50-35(26)52)8-10-37(43,44)45)31(48-23)20(12-19-13-21(39)16-22(40)14-19)15-24(54)18-53-33-30(32(51-53)34(41)42)27-17-28(27)38(33,46)47;1-31(2,3)45-28(43)18-21(15-20-16-22(34)19-23(35)17-20)29-25(9-8-24(39-29)10-12-32(4,5)44)26-7-6-14-42-27(40-41-30(26)42)11-13-33(36,37)38;1-26(2,38)9-7-19-5-6-20(24(34-19)22(33)14-16-12-17(28)15-18(29)13-16)21-4-3-11-37-23(35-36-25(21)37)8-10-27(30,31)32;1-23(2,3)33-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25(31)32)7-6-19(28-22)8-9-24(4,5)30;1-19(2,3)28-17(25)9-12(6-11-7-13(22)10-14(23)8-11)18-15(20(26)27)4-5-16(21)24-18;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;10-6-2-1-5-16-7(14-15-8(6)16)3-4-9(11,12)13;1-4-5(2,3)6/h3-6,11,13-14,16,20,27-28,34,55H,8,10,12,15,17-18H2,1-2H3;6-9,14,16-17,19,21,44H,11,13,15,18H2,1-5H3;3-6,11-13,15,22,38H,8,10,14,33H2,1-2H3;6-7,11-12,14,16,30-32H,10,13H2,1-5H3;4-5,7-8,10,12,26-27H,6,9H2,1-3H3;4-5,7-8,10,12H,6,9H2,1-3H3;3-4,9H,1-2H2,(H,17,18);1-2,5H,3-4H2;1,6H,2-3H3/t20-,27+,28-;21-;22-;16-;2*12-;3-,4+;;/m1101110../s1
InChIKeyLMGUCDCJQRDOIS-RURAGRQJSA-N
MW3981.77 g/mol
LogP36.20
Rot. Bonds47

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol (PubChem CID 159392320) has the molecular formula C184H179B2Br4F32N23O20 and a molecular weight of 3981.77 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol
PubChem CID159392320
Molecular FormulaC184H179B2Br4F32N23O20
Molecular Weight3981.77 g/mol
Exact Mass3976.01
IUPAC Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol
SMILESC#CC(C)(C)O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](N)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(B(O)O)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.FC(F)(F)CCc1nnc2c(Br)cccn12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C38H31F9N6O2.C33H33F5N4O3.C27H24F5N5O.C24H28BF2NO5.C19H21BBrF2NO4.C19H19Br2F2NO2.C10H8F4N2O2.C9H7BrF3N3.C5H8O/c1-36(2,55)9-7-23-5-6-25(26-4-3-11-52-29(49-50-35(26)52)8-10-37(43,44)45)31(48-23)20(12-19-13-21(39)16-22(40)14-19)15-24(54)18-53-33-30(32(51-53)34(41)42)27-17-28(27)38(33,46)47;1-31(2,3)45-28(43)18-21(15-20-16-22(34)19-23(35)17-20)29-25(9-8-24(39-29)10-12-32(4,5)44)26-7-6-14-42-27(40-41-30(26)42)11-13-33(36,37)38;1-26(2,38)9-7-19-5-6-20(24(34-19)22(33)14-16-12-17(28)15-18(29)13-16)21-4-3-11-37-23(35-36-25(21)37)8-10-27(30,31)32;1-23(2,3)33-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25(31)32)7-6-19(28-22)8-9-24(4,5)30;1-19(2,3)28-17(25)9-12(6-11-7-13(22)10-14(23)8-11)18-15(20(26)27)4-5-16(21)24-18;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;10-6-2-1-5-16-7(14-15-8(6)16)3-4-9(11,12)13;1-4-5(2,3)6/h3-6,11,13-14,16,20,27-28,34,55H,8,10,12,15,17-18H2,1-2H3;6-9,14,16-17,19,21,44H,11,13,15,18H2,1-5H3;3-6,11-13,15,22,38H,8,10,14,33H2,1-2H3;6-7,11-12,14,16,30-32H,10,13H2,1-5H3;4-5,7-8,10,12,26-27H,6,9H2,1-3H3;4-5,7-8,10,12H,6,9H2,1-3H3;3-4,9H,1-2H2,(H,17,18);1-2,5H,3-4H2;1,6H,2-3H3/t20-,27+,28-;21-;22-;16-;2*12-;3-,4+;;/m1101110../s1
InChIKeyLMGUCDCJQRDOIS-RURAGRQJSA-N
XLogP36.20
TPSA601.40 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds47
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003981.77
LogP ≤ 536.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Analyze 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol with MolForge

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What is the IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol (CID 159392320) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol is C#CC(C)(C)O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1B(O)O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(-c2cccn3c(CCC(F)(F)F)nnc23)c([C@@H](N)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(B(O)O)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.FC(F)(F)CCc1nnc2c(Br)cccn12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol?
The InChIKey is LMGUCDCJQRDOIS-RURAGRQJSA-N. The full InChI is InChI=1S/C38H31F9N6O2.C33H33F5N4O3.C27H24F5N5O.C24H28BF2NO5.C19H21BBrF2NO4.C19H19Br2F2NO2.C10H8F4N2O2.C9H7BrF3N3.C5H8O/c1-36(2,55)9-7-23-5-6-25(26-4-3-11-52-29(49-50-35(26)52)8-10-37(43,44)45)31(48-23)20(12-19-13-21(39)16-22(40)14-19)15-24(54)18-53-33-30(32(51-53)34(41)42)27-17-28(27)38(33,46)47;1-31(2,3)45-28(43)18-21(15-20-16-22(34)19-23(35)17-20)29-25(9-8-24(39-29)10-12-32(4,5)44)26-7-6-14-42-27(40-41-30(26)42)11-13-33(36,37)38;1-26(2,38)9-7-19-5-6-20(24(34-19)22(33)14-16-12-17(28)15-18(29)13-16)21-4-3-11-37-23(35-36-25(21)37)8-10-27(30,31)32;1-23(2,3)33-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25(31)32)7-6-19(28-22)8-9-24(4,5)30;1-19(2,3)28-17(25)9-12(6-11-7-13(22)10-14(23)8-11)18-15(20(26)27)4-5-16(21)24-18;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;10-6-2-1-5-16-7(14-15-8(6)16)3-4-9(11,12)13;1-4-5(2,3)6/h3-6,11,13-14,16,20,27-28,34,55H,8,10,12,15,17-18H2,1-2H3;6-9,14,16-17,19,21,44H,11,13,15,18H2,1-5H3;3-6,11-13,15,22,38H,8,10,14,33H2,1-2H3;6-7,11-12,14,16,30-32H,10,13H2,1-5H3;4-5,7-8,10,12,26-27H,6,9H2,1-3H3;4-5,7-8,10,12H,6,9H2,1-3H3;3-4,9H,1-2H2,(H,17,18);1-2,5H,3-4H2;1,6H,2-3H3/t20-,27+,28-;21-;22-;16-;2*12-;3-,4+;;/m1101110../s1.
What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol?
4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol has a molecular weight of 3981.77 g/mol, XLogP of 36.20, 47 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid;8-bromo-3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid;2-methylbut-3-yn-2-ol is sourced from PubChem (CID 159392320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).