(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one

C114H97Cl2F20N15O11S2 — CID 158244105

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 158244105) has the molecular formula C114H97Cl2F20N15O11S2 and a molecular weight of 2368.12 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 158244105
• Molecular Formula: C114H97Cl2F20N15O11S2
• Molecular Weight: 2368.12 g/mol
• Exact Mass: 2365.60
• IUPAC Name: (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
• SMILES: CC(C)(O)C#Cc1ncc(-c2ccc3c(c2)C(=O)NC3)c([C@@H](CC(=O)Cn2nc(C(C)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.C[C@H](O)C#Cc1ccc(-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)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)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C39H34ClF8N5O4S.C38H32ClF6N5O4S.C37H31F6N5O3/c1-37(2,55)10-9-24-5-6-26(27-7-8-28(40)30-29(19-58(4,56)57)50-52(3)34(27)30)32(49-24)21(13-20-14-22(41)17-23(42)15-20)16-25(54)18-53-35-31(33(51-53)36(43)44)38(45,46)11-12-39(35,47)48;1-18(51)4-5-23-6-7-25(26-8-9-29(39)32-30(17-55(3,53)54)47-49(2)35(26)32)33(46-23)20(10-19-11-21(40)14-22(41)12-19)13-24(52)16-50-36-31(34(48-50)37(42)43)27-15-28(27)38(36,44)45;1-35(2,51)7-6-29-44-16-27(19-4-5-20-15-45-34(50)25(20)12-19)31(46-29)21(8-18-9-22(38)13-23(39)10-18)11-24(49)17-48-33-30(32(47-48)36(3,40)41)26-14-28(26)37(33,42)43/h5-8,14-15,17,21,36,55H,11-13,16,18-19H2,1-4H3;6-9,11-12,14,18,20,27-28,37,51H,10,13,15-17H2,1-3H3;4-5,9-10,12-13,16,21,26,28,51H,8,11,14-15,17H2,1-3H3,(H,45,50)/t21-;18-,20+,27-,28+;21-,26+,28-/m101/s1
• InChIKey: GFXIEPWMETWTDO-FWDOQAGFSA-N
• XLogP: 21.79
• TPSA: 349.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2368.12
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one (CID 158244105) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one is CC(C)(O)C#Cc1ncc(-c2ccc3c(c2)C(=O)NC3)c([C@@H](CC(=O)Cn2nc(C(C)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.C[C@H](O)C#Cc1ccc(-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)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)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is GFXIEPWMETWTDO-FWDOQAGFSA-N. The full InChI is InChI=1S/C39H34ClF8N5O4S.C38H32ClF6N5O4S.C37H31F6N5O3/c1-37(2,55)10-9-24-5-6-26(27-7-8-28(40)30-29(19-58(4,56)57)50-52(3)34(27)30)32(49-24)21(13-20-14-22(41)17-23(42)15-20)16-25(54)18-53-35-31(33(51-53)36(43)44)38(45,46)11-12-39(35,47)48;1-18(51)4-5-23-6-7-25(26-8-9-29(39)32-30(17-55(3,53)54)47-49(2)35(26)32)33(46-23)20(10-19-11-21(40)14-22(41)12-19)13-24(52)16-50-36-31(34(48-50)37(42)43)27-15-28(27)38(36,44)45;1-35(2,51)7-6-29-44-16-27(19-4-5-20-15-45-34(50)25(20)12-19)31(46-29)21(8-18-9-22(38)13-23(39)10-18)11-24(49)17-48-33-30(32(47-48)36(3,40)41)26-14-28(26)37(33,42)43/h5-8,14-15,17,21,36,55H,11-13,16,18-19H2,1-4H3;6-9,11-12,14,18,20,27-28,37,51H,10,13,15-17H2,1-3H3;4-5,9-10,12-13,16,21,26,28,51H,8,11,14-15,17H2,1-3H3,(H,45,50)/t21-;18-,20+,27-,28+;21-,26+,28-/m101/s1.

What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 2368.12 g/mol, XLogP of 21.79, 31 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(3S)-3-hydroxybut-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[4-[(2R)-5-[(2S,4R)-9-(1,1-difluoroethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 158244105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).