(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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

C80H71ClF10N8O9S2 — CID 158928299

IUPAC(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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
SMILESCC1=C(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)c2cc(O)ccc2C1.Cn1nc(CS(C)(=O)=O)c2c(F)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)c21
InChIInChI=1S/C41H38ClF2N3O5S.C39H33F8N5O4S/c1-23-14-25-6-8-30(48)20-35(25)34(23)21-31(49)18-26(15-24-16-27(43)19-28(44)17-24)39-32(9-7-29(45-39)12-13-41(2,3)50)33-10-11-36(42)38-37(22-53(5,51)52)46-47(4)40(33)38;1-37(2,54)10-9-23-5-6-25(26-7-8-29(42)32-30(18-57(4,55)56)49-51(3)34(26)32)33(48-23)20(11-19-12-21(40)15-22(41)13-19)14-24(53)17-52-36-31(35(50-52)39(45,46)47)27-16-28(27)38(36,43)44/h6-11,16-17,19-20,26,48,50H,14-15,18,21-22H2,1-5H3;5-8,12-13,15,20,27-28,54H,11,14,16-18H2,1-4H3/t26-;20-,27+,28-/m11/s1
InChIKeyJISJBGIOCPMONH-FXWMVPJESA-N
MW1578.06 g/mol
LogP14.77
Rot. Bonds20

About (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (PubChem CID 158928299) has the molecular formula C80H71ClF10N8O9S2 and a molecular weight of 1578.06 g/mol. Its IUPAC name is (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
PubChem CID158928299
Molecular FormulaC80H71ClF10N8O9S2
Molecular Weight1578.06 g/mol
Exact Mass1576.43
IUPAC Name(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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
SMILESCC1=C(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)c2cc(O)ccc2C1.Cn1nc(CS(C)(=O)=O)c2c(F)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)c21
InChIInChI=1S/C41H38ClF2N3O5S.C39H33F8N5O4S/c1-23-14-25-6-8-30(48)20-35(25)34(23)21-31(49)18-26(15-24-16-27(43)19-28(44)17-24)39-32(9-7-29(45-39)12-13-41(2,3)50)33-10-11-36(42)38-37(22-53(5,51)52)46-47(4)40(33)38;1-37(2,54)10-9-23-5-6-25(26-7-8-29(42)32-30(18-57(4,55)56)49-51(3)34(26)32)33(48-23)20(11-19-12-21(40)15-22(41)13-19)14-24(53)17-52-36-31(35(50-52)39(45,46)47)27-16-28(27)38(36,43)44/h6-11,16-17,19-20,26,48,50H,14-15,18,21-22H2,1-5H3;5-8,12-13,15,20,27-28,54H,11,14,16-18H2,1-4H3/t26-;20-,27+,28-/m11/s1
InChIKeyJISJBGIOCPMONH-FXWMVPJESA-N
XLogP14.77
TPSA242.35 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.06
LogP ≤ 514.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?
The IUPAC name of (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (CID 158928299) is (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is CC1=C(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)c2cc(O)ccc2C1.Cn1nc(CS(C)(=O)=O)c2c(F)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)c21.
What is the InChIKey of (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?
The InChIKey is JISJBGIOCPMONH-FXWMVPJESA-N. The full InChI is InChI=1S/C41H38ClF2N3O5S.C39H33F8N5O4S/c1-23-14-25-6-8-30(48)20-35(25)34(23)21-31(49)18-26(15-24-16-27(43)19-28(44)17-24)39-32(9-7-29(45-39)12-13-41(2,3)50)33-10-11-36(42)38-37(22-53(5,51)52)46-47(4)40(33)38;1-37(2,54)10-9-23-5-6-25(26-7-8-29(42)32-30(18-57(4,55)56)49-51(3)34(26)32)33(48-23)20(11-19-12-21(40)15-22(41)13-19)14-24(53)17-52-36-31(35(50-52)39(45,46)47)27-16-28(27)38(36,43)44/h6-11,16-17,19-20,26,48,50H,14-15,18,21-22H2,1-5H3;5-8,12-13,15,20,27-28,54H,11,14,16-18H2,1-4H3/t26-;20-,27+,28-/m11/s1.
What are the key properties of (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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one has a molecular weight of 1578.06 g/mol, XLogP of 14.77, 20 rotatable bonds, 3 hydrogen bond donors, and 17 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-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-2-methyl-3H-inden-1-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-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 158928299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).