(4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate

C160H141Cl3F21N21O18S3 — CID 161488036

About (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate

(4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (PubChem CID 161488036) has the molecular formula C160H141Cl3F21N21O18S3 and a molecular weight of 3247.53 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
• PubChem CID: 161488036
• Molecular Formula: C160H141Cl3F21N21O18S3
• Molecular Weight: 3247.53 g/mol
• Exact Mass: 3243.87
• IUPAC Name: (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
• SMILES: CC(C)(O)C#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)noc23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CCOC(=O)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.CN(C)CC(=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)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C#N)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C42H39ClF6N6O3.C41H38ClF4N5O6S.C39H33ClF4N6O4S.C38H31F7N4O5S/c1-41(2,58)11-10-25-6-7-28(29-8-9-32(43)35-33(51-54(5)38(29)35)17-27(57)19-53(3)4)36(50-25)22(12-21-13-23(44)16-24(45)14-21)15-26(56)20-55-39-34(37(52-55)40(46)47)30-18-31(30)42(39,48)49;1-6-57-39(53)36-33-29-18-30(29)41(45,46)38(33)51(49-36)19-26(52)16-22(13-21-14-23(43)17-24(44)15-21)35-27(8-7-25(47-35)11-12-40(2,3)54)28-9-10-31(42)34-32(20-58(5,55)56)48-50(4)37(28)34;1-38(2,52)10-9-24-5-6-26(27-7-8-30(40)34-32(19-55(4,53)54)47-49(3)36(27)34)35(46-24)21(11-20-12-22(41)15-23(42)13-20)14-25(51)18-50-37-33(31(17-45)48-50)28-16-29(28)39(37,43)44;1-36(2,51)10-9-23-7-8-25(26-5-4-6-27-30(18-55(3,52)53)48-54-33(26)27)32(46-23)20(11-19-12-21(39)15-22(40)13-19)14-24(50)17-49-35-31(34(47-49)38(43,44)45)28-16-29(28)37(35,41)42/h6-9,13-14,16,22,30-31,40,58H,12,15,17-20H2,1-5H3;7-10,14-15,17,22,29-30,54H,6,13,16,18-20H2,1-5H3;5-8,12-13,15,21,28-29,52H,11,14,16,18-19H2,1-4H3;4-8,12-13,15,20,28-29,51H,11,14,16-18H2,1-3H3/t22-,30+,31-;22-,29+,30-;21-,28+,29-;20-,28+,29-/m1111/s1
• InChIKey: WFFOIOCYOLBRTK-JFBCNICJSA-N
• XLogP: 28.23
• TPSA: 524.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 45
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3247.53
LogP ≤ 5	28.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?

The IUPAC name of (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate (CID 161488036) is (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate.

What is the SMILES notation for (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?

The canonical SMILES for (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is CC(C)(O)C#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)noc23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CCOC(=O)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.CN(C)CC(=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)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C#N)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-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?

The InChIKey is WFFOIOCYOLBRTK-JFBCNICJSA-N. The full InChI is InChI=1S/C42H39ClF6N6O3.C41H38ClF4N5O6S.C39H33ClF4N6O4S.C38H31F7N4O5S/c1-41(2,58)11-10-25-6-7-28(29-8-9-32(43)35-33(51-54(5)38(29)35)17-27(57)19-53(3)4)36(50-25)22(12-21-13-23(44)16-24(45)14-21)15-26(56)20-55-39-34(37(52-55)40(46)47)30-18-31(30)42(39,48)49;1-6-57-39(53)36-33-29-18-30(29)41(45,46)38(33)51(49-36)19-26(52)16-22(13-21-14-23(43)17-24(44)15-21)35-27(8-7-25(47-35)11-12-40(2,3)54)28-9-10-31(42)34-32(20-58(5,55)56)48-50(4)37(28)34;1-38(2,52)10-9-24-5-6-26(27-7-8-30(40)34-32(19-55(4,53)54)47-49(3)36(27)34)35(46-24)21(11-20-12-22(41)15-23(42)13-20)14-25(51)18-50-37-33(31(17-45)48-50)28-16-29(28)39(37,43)44;1-36(2,51)10-9-23-7-8-25(26-5-4-6-27-30(18-55(3,52)53)48-54-33(26)27)32(46-23)20(11-19-12-21(39)15-22(40)13-19)14-24(50)17-49-35-31(34(47-49)38(43,44)45)28-16-29(28)37(35,41)42/h6-9,13-14,16,22,30-31,40,58H,12,15,17-20H2,1-5H3;7-10,14-15,17,22,29-30,54H,6,13,16,18-20H2,1-5H3;5-8,12-13,15,21,28-29,52H,11,14,16,18-19H2,1-4H3;4-8,12-13,15,20,28-29,51H,11,14,16-18H2,1-3H3/t22-,30+,31-;22-,29+,30-;21-,28+,29-;20-,28+,29-/m1111/s1.

What are the key properties of (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate?

(4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate has a molecular weight of 3247.53 g/mol, XLogP of 28.23, 45 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-chloro-3-[3-(dimethylamino)-2-oxopropyl]-1-methylindazol-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;(2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methylsulfonylmethyl)-1,2-benzoxazol-7-yl]-2-pyridinyl]pentan-2-one;ethyl (2S,4R)-7-[(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)-2-oxopentyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate is sourced from PubChem (CID 161488036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).