(4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C119H111Cl2F16N17O10S — CID 157186415

About (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

(4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 157186415) has the molecular formula C119H111Cl2F16N17O10S and a molecular weight of 2346.25 g/mol. Its IUPAC name is (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• PubChem CID: 157186415
• Molecular Formula: C119H111Cl2F16N17O10S
• Molecular Weight: 2346.25 g/mol
• Exact Mass: 2343.75
• IUPAC Name: (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• SMILES: CC(C)C(=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(C4(O)CC4)c4c3CCCC4)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2cccc(-c3cnc(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/C42H38ClF6N5O3.C41H42ClF2N5O5S.C36H31F8N7O2/c1-20(2)33(56)18-32-35-31(43)9-8-28(38(35)53(5)51-32)27-7-6-25(10-11-41(3,4)57)50-36(27)22(12-21-13-23(44)16-24(45)14-21)15-26(55)19-54-39-34(37(52-54)40(46)47)29-17-30(29)42(39,48)49;1-40(2,51)14-13-28-9-10-30(31-11-12-33(42)36-34(23-55(4,53)54)46-48(3)38(31)36)37(45-28)25(17-24-18-26(43)21-27(44)19-24)20-29(50)22-49-35-8-6-5-7-32(35)39(47-49)41(52)15-16-41;1-34(2,53)8-7-26-46-16-25(23-5-4-6-24-30(23)50(3)49-33(24)45)28(47-26)19(11-18-12-20(37)15-21(38)13-18)14-22(52)17-51-31-27(29(48-51)32(39)40)35(41,42)9-10-36(31,43)44/h6-9,13-14,16,20,22,29-30,40,57H,12,15,17-19H2,1-5H3;9-12,18-19,21,25,51-52H,5-8,15-17,20,22-23H2,1-4H3;4-6,12-13,15-16,19,32,53H,9-11,14,17H2,1-3H3,(H2,45,49)/t22-,29+,30-;25-;19-/m111/s1
• InChIKey: APEBKQLRORSDEW-ITHYNOFYSA-N
• XLogP: 22.17
• TPSA: 367.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.25
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The IUPAC name of (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 157186415) is (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is CC(C)C(=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(C4(O)CC4)c4c3CCCC4)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2cccc(-c3cnc(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-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The InChIKey is APEBKQLRORSDEW-ITHYNOFYSA-N. The full InChI is InChI=1S/C42H38ClF6N5O3.C41H42ClF2N5O5S.C36H31F8N7O2/c1-20(2)33(56)18-32-35-31(43)9-8-28(38(35)53(5)51-32)27-7-6-25(10-11-41(3,4)57)50-36(27)22(12-21-13-23(44)16-24(45)14-21)15-26(55)19-54-39-34(37(52-54)40(46)47)29-17-30(29)42(39,48)49;1-40(2,51)14-13-28-9-10-30(31-11-12-33(42)36-34(23-55(4,53)54)46-48(3)38(31)36)37(45-28)25(17-24-18-26(43)21-27(44)19-24)20-29(50)22-49-35-8-6-5-7-32(35)39(47-49)41(52)15-16-41;1-34(2,53)8-7-26-46-16-25(23-5-4-6-24-30(23)50(3)49-33(24)45)28(47-26)19(11-18-12-20(37)15-21(38)13-18)14-22(52)17-51-31-27(29(48-51)32(39)40)35(41,42)9-10-36(31,43)44/h6-9,13-14,16,20,22,29-30,40,57H,12,15,17-19H2,1-5H3;9-12,18-19,21,25,51-52H,5-8,15-17,20,22-23H2,1-4H3;4-6,12-13,15-16,19,32,53H,9-11,14,17H2,1-3H3,(H2,45,49)/t22-,29+,30-;25-;19-/m111/s1.

What are the key properties of (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

(4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 2346.25 g/mol, XLogP of 22.17, 32 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(3-methyl-2-oxobutyl)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-[3-(1-hydroxycyclopropyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 157186415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).