(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol

C78H65Cl3F16N10O8S2 — CID 159041010

IUPAC(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol
SMILESC#CC(O)(CF)CF.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(O)(CF)CF)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(Cl)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H32ClF8N5O4S.C34H27Cl2F6N5O3S.C5H6F2O/c1-52-35-26(5-6-29(40)32(35)30(50-52)16-58(2,56)57)25-4-3-23(7-8-38(55,17-41)18-42)49-33(25)20(9-19-10-21(43)13-22(44)11-19)12-24(54)15-53-36-31(34(51-53)37(45)46)27-14-28(27)39(36,47)48;1-46-31-21(3-5-24(35)28(31)25(44-46)14-51(2,49)50)20-4-6-26(36)43-29(20)16(7-15-8-17(37)11-18(38)9-15)10-19(48)13-47-32-27(30(45-47)33(39)40)22-12-23(22)34(32,41)42;1-2-5(8,3-6)4-7/h3-6,10-11,13,20,27-28,37,55H,9,12,14-18H2,1-2H3;3-6,8-9,11,16,22-23,33H,7,10,12-14H2,1-2H3;1,8H,3-4H2/t20-,27+,28-;16-,22+,23-;/m11./s1
InChIKeyJWBBYODYXYSMOM-RUNQNPEWSA-N
MW1744.90 g/mol
LogP15.85
Rot. Bonds26

About (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol

(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol (PubChem CID 159041010) has the molecular formula C78H65Cl3F16N10O8S2 and a molecular weight of 1744.90 g/mol. Its IUPAC name is (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol.

Molecular Properties

Compound Name(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol
PubChem CID159041010
Molecular FormulaC78H65Cl3F16N10O8S2
Molecular Weight1744.90 g/mol
Exact Mass1742.32
IUPAC Name(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol
SMILESC#CC(O)(CF)CF.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(O)(CF)CF)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(Cl)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H32ClF8N5O4S.C34H27Cl2F6N5O3S.C5H6F2O/c1-52-35-26(5-6-29(40)32(35)30(50-52)16-58(2,56)57)25-4-3-23(7-8-38(55,17-41)18-42)49-33(25)20(9-19-10-21(43)13-22(44)11-19)12-24(54)15-53-36-31(34(51-53)37(45)46)27-14-28(27)39(36,47)48;1-46-31-21(3-5-24(35)28(31)25(44-46)14-51(2,49)50)20-4-6-26(36)43-29(20)16(7-15-8-17(37)11-18(38)9-15)10-19(48)13-47-32-27(30(45-47)33(39)40)22-12-23(22)34(32,41)42;1-2-5(8,3-6)4-7/h3-6,10-11,13,20,27-28,37,55H,9,12,14-18H2,1-2H3;3-6,8-9,11,16,22-23,33H,7,10,12-14H2,1-2H3;1,8H,3-4H2/t20-,27+,28-;16-,22+,23-;/m11./s1
InChIKeyJWBBYODYXYSMOM-RUNQNPEWSA-N
XLogP15.85
TPSA239.94 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.90
LogP ≤ 515.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol?
The IUPAC name of (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol (CID 159041010) is (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol.
What is the SMILES notation for (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol?
The canonical SMILES for (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol is C#CC(O)(CF)CF.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(O)(CF)CF)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(Cl)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol?
The InChIKey is JWBBYODYXYSMOM-RUNQNPEWSA-N. The full InChI is InChI=1S/C39H32ClF8N5O4S.C34H27Cl2F6N5O3S.C5H6F2O/c1-52-35-26(5-6-29(40)32(35)30(50-52)16-58(2,56)57)25-4-3-23(7-8-38(55,17-41)18-42)49-33(25)20(9-19-10-21(43)13-22(44)11-19)12-24(54)15-53-36-31(34(51-53)37(45)46)27-14-28(27)39(36,47)48;1-46-31-21(3-5-24(35)28(31)25(44-46)14-51(2,49)50)20-4-6-26(36)43-29(20)16(7-15-8-17(37)11-18(38)9-15)10-19(48)13-47-32-27(30(45-47)33(39)40)22-12-23(22)34(32,41)42;1-2-5(8,3-6)4-7/h3-6,10-11,13,20,27-28,37,55H,9,12,14-18H2,1-2H3;3-6,8-9,11,16,22-23,33H,7,10,12-14H2,1-2H3;1,8H,3-4H2/t20-,27+,28-;16-,22+,23-;/m11./s1.
What are the key properties of (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol?
(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol has a molecular weight of 1744.90 g/mol, XLogP of 15.85, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[4-fluoro-3-(fluoromethyl)-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;1-fluoro-2-(fluoromethyl)but-3-yn-2-ol is sourced from PubChem (CID 159041010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).