(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

C117H104ClF19N16O10S3 — CID 157115886

IUPAC(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCN(C)CC#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.Cc1nc(CS(C)(=O)=O)c2cccc(-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)n12.Cn1nc(CS(C)=O)c2c(Cl)ccc(-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)c21
InChIInChI=1S/C39H34ClF6N5O3S.C39H35F7N6O3S.C39H35F6N5O4S/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-55(4)54)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-50(2)12-6-7-25-10-11-27(28-8-5-9-29-32(20-56(4,54)55)48-51(3)35(28)29)34(47-25)22(13-21-14-23(40)17-24(41)15-21)16-26(53)19-52-37-33(36(49-52)39(44,45)46)30-18-31(30)38(37,42)43;1-20-46-30(19-55(4,53)54)32-7-5-6-31(50(20)32)27-9-8-25(10-11-38(2,3)52)47-34(27)22(12-21-13-23(40)16-24(41)14-21)15-26(51)18-49-36-33(35(48-49)37(42)43)28-17-29(28)39(36,44)45/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;5,8-11,14-15,17,22,30-31H,12-13,16,18-20H2,1-4H3;5-9,13-14,16,22,28-29,37,52H,12,15,17-19H2,1-4H3/t20-,27+,28-,55?;22-,30+,31-;22-,28+,29-/m111/s1
InChIKeyAHJZYPDMNLMBEU-MWCOIOCKSA-N
MW2386.84 g/mol
LogP21.66
Rot. Bonds33

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 157115886) has the molecular formula C117H104ClF19N16O10S3 and a molecular weight of 2386.84 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
PubChem CID157115886
Molecular FormulaC117H104ClF19N16O10S3
Molecular Weight2386.84 g/mol
Exact Mass2384.67
IUPAC Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCN(C)CC#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.Cc1nc(CS(C)(=O)=O)c2cccc(-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)n12.Cn1nc(CS(C)=O)c2c(Cl)ccc(-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)c21
InChIInChI=1S/C39H34ClF6N5O3S.C39H35F7N6O3S.C39H35F6N5O4S/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-55(4)54)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-50(2)12-6-7-25-10-11-27(28-8-5-9-29-32(20-56(4,54)55)48-51(3)35(28)29)34(47-25)22(13-21-14-23(40)17-24(41)15-21)16-26(53)19-52-37-33(36(49-52)39(44,45)46)30-18-31(30)38(37,42)43;1-20-46-30(19-55(4,53)54)32-7-5-6-31(50(20)32)27-9-8-25(10-11-38(2,3)52)47-34(27)22(12-21-13-23(40)16-24(41)14-21)15-26(51)18-49-36-33(35(48-49)37(42)43)28-17-29(28)39(36,44)45/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;5,8-11,14-15,17,22,30-31H,12-13,16,18-20H2,1-4H3;5-9,13-14,16,22,28-29,37,52H,12,15,17-19H2,1-4H3/t20-,27+,28-,55?;22-,30+,31-;22-,28+,29-/m111/s1
InChIKeyAHJZYPDMNLMBEU-MWCOIOCKSA-N
XLogP21.66
TPSA325.33 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002386.84
LogP ≤ 521.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 157115886) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is CN(C)CC#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.Cc1nc(CS(C)(=O)=O)c2cccc(-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)n12.Cn1nc(CS(C)=O)c2c(Cl)ccc(-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)c21.
What is the InChIKey of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The InChIKey is AHJZYPDMNLMBEU-MWCOIOCKSA-N. The full InChI is InChI=1S/C39H34ClF6N5O3S.C39H35F7N6O3S.C39H35F6N5O4S/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-55(4)54)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-50(2)12-6-7-25-10-11-27(28-8-5-9-29-32(20-56(4,54)55)48-51(3)35(28)29)34(47-25)22(13-21-14-23(40)17-24(41)15-21)16-26(53)19-52-37-33(36(49-52)39(44,45)46)30-18-31(30)38(37,42)43;1-20-46-30(19-55(4,53)54)32-7-5-6-31(50(20)32)27-9-8-25(10-11-38(2,3)52)47-34(27)22(12-21-13-23(40)16-24(41)14-21)15-26(51)18-49-36-33(35(48-49)37(42)43)28-17-29(28)39(36,44)45/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;5,8-11,14-15,17,22,30-31H,12-13,16,18-20H2,1-4H3;5-9,13-14,16,22,28-29,37,52H,12,15,17-19H2,1-4H3/t20-,27+,28-,55?;22-,30+,31-;22-,28+,29-/m111/s1.
What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2386.84 g/mol, XLogP of 21.66, 33 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)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)-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)-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-methyl-1-(methylsulfonylmethyl)imidazo[1,5-a]pyridin-5-yl]-2-pyridinyl]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-[6-[3-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 157115886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).