(4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

C112H93Cl3F17N16O11S2+ — CID 161482674

IUPAC(4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(Cl)n3c(C(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.Cn1nc(CS(C)(=O)=O)[n+]2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cc3noc4ccccc34)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C38H33ClF7N6O4S.C38H33ClF2N4O5S.C36H27ClF8N6O2/c1-36(2,54)10-9-23-5-6-25(26-7-8-29(39)52-30(18-57(4,55)56)48-50(3)35(26)52)32(47-23)20(11-19-12-21(40)15-22(41)13-19)14-24(53)17-51-34-31(33(49-51)38(44,45)46)27-16-28(27)37(34,42)43;1-38(2,47)14-13-26-9-10-28(29-11-12-31(39)35-33(21-51(4,48)49)43-45(3)37(29)35)36(42-26)23(15-22-16-24(40)19-25(41)17-22)18-27(46)20-32-30-7-5-6-8-34(30)50-44-32;1-35(2,53)8-7-20-3-4-22(23-5-6-26(37)51-33(23)47-48-34(51)32(42)43)28(46-20)17(9-16-10-18(38)13-19(39)11-16)12-21(52)15-50-30-27(29(49-50)31(40)41)24-14-25(24)36(30,44)45/h5-8,12-13,15,20,27-28,54H,11,14,16-18H2,1-4H3;5-12,16-17,19,23,47H,15,18,20-21H2,1-4H3;3-6,10-11,13,17,24-25,31-32,53H,9,12,14-15H2,1-2H3/q+1;;/t20-,27+,28-;23-;17-,24+,25-/m111/s1
InChIKeyWMUJYOPKQUITKO-NMJNUZIFSA-N
MW2332.54 g/mol
LogP21.24
Rot. Bonds30

About (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one

(4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 161482674) has the molecular formula C112H93Cl3F17N16O11S2+ and a molecular weight of 2332.54 g/mol. Its IUPAC name is (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

Compound Name(4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
PubChem CID161482674
Molecular FormulaC112H93Cl3F17N16O11S2+
Molecular Weight2332.54 g/mol
Exact Mass2329.54
IUPAC Name(4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(Cl)n3c(C(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.Cn1nc(CS(C)(=O)=O)[n+]2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cc3noc4ccccc34)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C38H33ClF7N6O4S.C38H33ClF2N4O5S.C36H27ClF8N6O2/c1-36(2,54)10-9-23-5-6-25(26-7-8-29(39)52-30(18-57(4,55)56)48-50(3)35(26)52)32(47-23)20(11-19-12-21(40)15-22(41)13-19)14-24(53)17-51-34-31(33(49-51)38(44,45)46)27-16-28(27)37(34,42)43;1-38(2,47)14-13-26-9-10-28(29-11-12-31(39)35-33(21-51(4,48)49)43-45(3)37(29)35)36(42-26)23(15-22-16-24(40)19-25(41)17-22)18-27(46)20-32-30-7-5-6-8-34(30)50-44-32;1-35(2,53)8-7-20-3-4-22(23-5-6-26(37)51-33(23)47-48-34(51)32(42)43)28(46-20)17(9-16-10-18(38)13-19(39)11-16)12-21(52)15-50-30-27(29(49-50)31(40)41)24-14-25(24)36(30,44)45/h5-8,12-13,15,20,27-28,54H,11,14,16-18H2,1-4H3;5-12,16-17,19,23,47H,15,18,20-21H2,1-4H3;3-6,10-11,13,17,24-25,31-32,53H,9,12,14-15H2,1-2H3/q+1;;/t20-,27+,28-;23-;17-,24+,25-/m111/s1
InChIKeyWMUJYOPKQUITKO-NMJNUZIFSA-N
XLogP21.24
TPSA350.45 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002332.54
LogP ≤ 521.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The IUPAC name of (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 161482674) is (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.
What is the SMILES notation for (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The canonical SMILES for (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is CC(C)(O)C#Cc1ccc(-c2ccc(Cl)n3c(C(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.Cn1nc(CS(C)(=O)=O)[n+]2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cc3noc4ccccc34)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
The InChIKey is WMUJYOPKQUITKO-NMJNUZIFSA-N. The full InChI is InChI=1S/C38H33ClF7N6O4S.C38H33ClF2N4O5S.C36H27ClF8N6O2/c1-36(2,54)10-9-23-5-6-25(26-7-8-29(39)52-30(18-57(4,55)56)48-50(3)35(26)52)32(47-23)20(11-19-12-21(40)15-22(41)13-19)14-24(53)17-51-34-31(33(49-51)38(44,45)46)27-16-28(27)37(34,42)43;1-38(2,47)14-13-26-9-10-28(29-11-12-31(39)35-33(21-51(4,48)49)43-45(3)37(29)35)36(42-26)23(15-22-16-24(40)19-25(41)17-22)18-27(46)20-32-30-7-5-6-8-34(30)50-44-32;1-35(2,53)8-7-20-3-4-22(23-5-6-26(37)51-33(23)47-48-34(51)32(42)43)28(46-20)17(9-16-10-18(38)13-19(39)11-16)12-21(52)15-50-30-27(29(49-50)31(40)41)24-14-25(24)36(30,44)45/h5-8,12-13,15,20,27-28,54H,11,14,16-18H2,1-4H3;5-12,16-17,19,23,47H,15,18,20-21H2,1-4H3;3-6,10-11,13,17,24-25,31-32,53H,9,12,14-15H2,1-2H3/q+1;;/t20-,27+,28-;23-;17-,24+,25-/m111/s1.
What are the key properties of (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?
(4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 2332.54 g/mol, XLogP of 21.24, 30 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(1,2-benzoxazol-3-yl)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[5-chloro-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[5-chloro-1-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 161482674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).