(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one

C39H30ClF7N6O3S — CID 159102597

IUPAC(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one
SMILESCn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ccccn4)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/C39H30ClF7N6O3S/c1-52-35-25(6-8-28(40)33(35)31(50-52)18-57(2,55)56)24-7-9-30(29-5-3-4-10-48-29)49-34(24)20(11-19-12-21(41)15-22(42)13-19)14-23(54)17-53-37-32(36(51-53)39(45,46)47)26-16-27(26)38(37,43)44/h3-10,12-13,15,20,26-27H,11,14,16-18H2,1-2H3/t20-,26+,27-/m1/s1
InChIKeyTZUXYUIVIFIZSQ-JAMKYWPSSA-N
MW831.21 g/mol
LogP8.58
Rot. Bonds11

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one (PubChem CID 159102597) has the molecular formula C39H30ClF7N6O3S and a molecular weight of 831.21 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one
PubChem CID159102597
Molecular FormulaC39H30ClF7N6O3S
Molecular Weight831.21 g/mol
Exact Mass830.17
IUPAC Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one
SMILESCn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ccccn4)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/C39H30ClF7N6O3S/c1-52-35-25(6-8-28(40)33(35)31(50-52)18-57(2,55)56)24-7-9-30(29-5-3-4-10-48-29)49-34(24)20(11-19-12-21(41)15-22(42)13-19)14-23(54)17-53-37-32(36(51-53)39(45,46)47)26-16-27(26)38(37,43)44/h3-10,12-13,15,20,26-27H,11,14,16-18H2,1-2H3/t20-,26+,27-/m1/s1
InChIKeyTZUXYUIVIFIZSQ-JAMKYWPSSA-N
XLogP8.58
TPSA112.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.21
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one with MolForge

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Related Compounds

(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one
CID 157065392
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2-pyridinyl]-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]pentan-2-one
CID 158152016
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxy-2-pyridinyl]-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]pentan-2-one
CID 158692235
3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one
CID 159082904
(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-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]pentan-2-one
CID 160608424
(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-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]pentan-2-one
CID 159676376
(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-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]pentan-2-one
CID 159676374
(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-2-pyridinyl]-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]pentan-2-one
CID 158035271
(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[3-hydroxy-3-methyl-4-(1,2,4-triazol-1-yl)but-1-ynyl]-2-pyridinyl]-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]pentan-2-one
CID 159509298
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(methylamino)-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
CID 160868923
(4R)-4-[3-(3-amino-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3,4-dihydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one;(4R)-4-[3-(4-chloro-1-methyl-3-propylindazol-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
CID 161339585
N-[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-1-hydroxyethyl]amino]ethyl]-6-pyridin-2-yl-3-pyridinyl]-1-methylindazol-3-yl]methanesulfonamide
CID 135266960

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one?
The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one (CID 159102597) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one?
The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one is Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ccccn4)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-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one?
The InChIKey is TZUXYUIVIFIZSQ-JAMKYWPSSA-N. The full InChI is InChI=1S/C39H30ClF7N6O3S/c1-52-35-25(6-8-28(40)33(35)31(50-52)18-57(2,55)56)24-7-9-30(29-5-3-4-10-48-29)49-34(24)20(11-19-12-21(41)15-22(42)13-19)14-23(54)17-53-37-32(36(51-53)39(45,46)47)26-16-27(26)38(37,43)44/h3-10,12-13,15,20,26-27H,11,14,16-18H2,1-2H3/t20-,26+,27-/m1/s1.
What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one?
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one has a molecular weight of 831.21 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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-pyridin-2-yl-2-pyridinyl]-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]pentan-2-one is sourced from PubChem (CID 159102597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).