(4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one

C119H109Cl2F17N18O11S2 — CID 158678102

IUPAC(4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one
SMILESCN(C)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c2c1[C@H]1C[C@H]1C2(F)F.CNCC(=O)Cc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(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)c21
InChIInChI=1S/C41H37ClF6N6O3.C40H39ClF4N6O4S.C38H33F7N6O4S/c1-40(2,57)10-9-24-5-6-27(28-7-8-31(42)34-32(16-25(55)18-49-3)51-53(4)37(28)34)35(50-24)21(11-20-12-22(43)15-23(44)13-20)14-26(56)19-54-38-33(36(52-54)39(45)46)29-17-30(29)41(38,47)48;1-39(2,53)12-11-25-7-8-27(28-9-10-31(41)34-32(20-56(6,54)55)47-50(5)36(28)34)35(46-25)22(13-21-14-23(42)17-24(43)15-21)16-26(52)19-51-37-33(38(48-51)49(3)4)29-18-30(29)40(37,44)45;1-36(2,53)9-8-30-46-16-27(24-6-5-7-25-29(18-56(4,54)55)48-50(3)33(24)25)32(47-30)20(10-19-11-21(39)14-22(40)12-19)13-23(52)17-51-35-31(34(49-51)38(43,44)45)26-15-28(26)37(35,41)42/h5-8,12-13,15,21,29-30,39,49,57H,11,14,16-19H2,1-4H3;7-10,14-15,17,22,29-30,53H,13,16,18-20H2,1-6H3;5-7,11-12,14,16,20,26,28,53H,10,13,15,17-18H2,1-4H3/t21-,29+,30-;22-,29+,30-;20-,26+,28-/m111/s1
InChIKeyIETWABYHEWOGPM-LIRFXRCHSA-N
MW2425.30 g/mol
LogP20.43
Rot. Bonds34

About (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one (PubChem CID 158678102) has the molecular formula C119H109Cl2F17N18O11S2 and a molecular weight of 2425.30 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one
PubChem CID158678102
Molecular FormulaC119H109Cl2F17N18O11S2
Molecular Weight2425.30 g/mol
Exact Mass2422.71
IUPAC Name(4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one
SMILESCN(C)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c2c1[C@H]1C[C@H]1C2(F)F.CNCC(=O)Cc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(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)c21
InChIInChI=1S/C41H37ClF6N6O3.C40H39ClF4N6O4S.C38H33F7N6O4S/c1-40(2,57)10-9-24-5-6-27(28-7-8-31(42)34-32(16-25(55)18-49-3)51-53(4)37(28)34)35(50-24)21(11-20-12-22(43)15-23(44)13-20)14-26(56)19-54-38-33(36(52-54)39(45)46)29-17-30(29)41(38,47)48;1-39(2,53)12-11-25-7-8-27(28-9-10-31(41)34-32(20-56(6,54)55)47-50(5)36(28)34)35(46-25)22(13-21-14-23(42)17-24(43)15-21)16-26(52)19-51-37-33(38(48-51)49(3)4)29-18-30(29)40(37,44)45;1-36(2,53)9-8-30-46-16-27(24-6-5-7-25-29(18-56(4,54)55)48-50(3)33(24)25)32(47-30)20(10-19-11-21(39)14-22(40)12-19)13-23(52)17-51-35-31(34(49-51)38(43,44)45)26-15-28(26)37(35,41)42/h5-8,12-13,15,21,29-30,39,49,57H,11,14,16-19H2,1-4H3;7-10,14-15,17,22,29-30,53H,13,16,18-20H2,1-6H3;5-7,11-12,14,16,20,26,28,53H,10,13,15,17-18H2,1-4H3/t21-,29+,30-;22-,29+,30-;20-,26+,28-/m111/s1
InChIKeyIETWABYHEWOGPM-LIRFXRCHSA-N
XLogP20.43
TPSA371.00 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002425.30
LogP ≤ 520.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one?
The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one (CID 158678102) is (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one is CN(C)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c2c1[C@H]1C[C@H]1C2(F)F.CNCC(=O)Cc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(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)c21.
What is the InChIKey of (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one?
The InChIKey is IETWABYHEWOGPM-LIRFXRCHSA-N. The full InChI is InChI=1S/C41H37ClF6N6O3.C40H39ClF4N6O4S.C38H33F7N6O4S/c1-40(2,57)10-9-24-5-6-27(28-7-8-31(42)34-32(16-25(55)18-49-3)51-53(4)37(28)34)35(50-24)21(11-20-12-22(43)15-23(44)13-20)14-26(56)19-54-38-33(36(52-54)39(45)46)29-17-30(29)41(38,47)48;1-39(2,53)12-11-25-7-8-27(28-9-10-31(41)34-32(20-56(6,54)55)47-50(5)36(28)34)35(46-25)22(13-21-14-23(42)17-24(43)15-21)16-26(52)19-51-37-33(38(48-51)49(3)4)29-18-30(29)40(37,44)45;1-36(2,53)9-8-30-46-16-27(24-6-5-7-25-29(18-56(4,54)55)48-50(3)33(24)25)32(47-30)20(10-19-11-21(39)14-22(40)12-19)13-23(52)17-51-35-31(34(49-51)38(43,44)45)26-15-28(26)37(35,41)42/h5-8,12-13,15,21,29-30,39,49,57H,11,14,16-19H2,1-4H3;7-10,14-15,17,22,29-30,53H,13,16,18-20H2,1-6H3;5-7,11-12,14,16,20,26,28,53H,10,13,15,17-18H2,1-4H3/t21-,29+,30-;22-,29+,30-;20-,26+,28-/m111/s1.
What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one?
(4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one has a molecular weight of 2425.30 g/mol, XLogP of 20.43, 34 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[4-chloro-1-methyl-3-[3-(methylamino)-2-oxopropyl]indazol-7-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-9-(dimethylamino)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-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]-4-[2-(3-hydroxy-3-methylbut-1-ynyl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one is sourced from PubChem (CID 158678102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).