(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one

C162H138F19N17O13S3 — CID 162101451

IUPAC(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one
SMILESCC(C)CC(=O)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CCS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccccc32)c1.CNS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C36H33F6N3O4S.C32H27F6N3O3S.C32H26F2N4O.C31H26F3N3O3S.C31H26F2N4O2/c1-19(2)10-26(47)18-50(48,49)27-7-5-21(6-8-27)28-4-3-9-43-32(28)22(11-20-12-23(37)15-24(38)13-20)14-25(46)17-45-34-31(33(44-45)35(39)40)29-16-30(29)36(34,41)42;1-2-45(43,44)23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(42)16-41-30-27(29(40-41)31(35)36)25-15-26(25)32(30,37)38;1-19-9-20(12-26(34)10-19)11-22(14-27(39)15-24-17-37-30-5-4-25(33)16-29(24)30)31-28(3-2-7-35-31)23-13-21-6-8-36-32(21)38-18-23;1-35-41(39,40)27-5-2-4-20(15-27)28-6-3-9-36-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(38)14-22-18-37-30-8-7-23(32)17-29(22)30;1-34-31(39)23-8-4-7-22(17-23)26-9-5-12-35-30(26)27(16-20-14-24(32)18-25(33)15-20)36-29(38)19-37-13-11-21-6-2-3-10-28(21)37/h3-9,12-13,15,19,22,29-30,35H,10-11,14,16-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3;2-10,12-13,16-18,22,37H,11,14-15H2,1H3,(H,36,38);2-9,11-12,15-18,21,35,37H,10,13-14H2,1H3;2-15,17-18,27H,16,19H2,1H3,(H,34,39)(H,36,38)/t22-,29?,30?;19-,25?,26?;22-;21-;27-/m11110/s1
InChIKeyZEYBJBRJIWBOFH-NXNHCQAASA-N
MW2988.15 g/mol
LogP33.64
Rot. Bonds51

About (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one

(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one (PubChem CID 162101451) has the molecular formula C162H138F19N17O13S3 and a molecular weight of 2988.15 g/mol. Its IUPAC name is (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one
PubChem CID162101451
Molecular FormulaC162H138F19N17O13S3
Molecular Weight2988.15 g/mol
Exact Mass2985.95
IUPAC Name(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one
SMILESCC(C)CC(=O)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CCS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccccc32)c1.CNS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cnc3[nH]ccc3c2)c1
InChIInChI=1S/C36H33F6N3O4S.C32H27F6N3O3S.C32H26F2N4O.C31H26F3N3O3S.C31H26F2N4O2/c1-19(2)10-26(47)18-50(48,49)27-7-5-21(6-8-27)28-4-3-9-43-32(28)22(11-20-12-23(37)15-24(38)13-20)14-25(46)17-45-34-31(33(44-45)35(39)40)29-16-30(29)36(34,41)42;1-2-45(43,44)23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(42)16-41-30-27(29(40-41)31(35)36)25-15-26(25)32(30,37)38;1-19-9-20(12-26(34)10-19)11-22(14-27(39)15-24-17-37-30-5-4-25(33)16-29(24)30)31-28(3-2-7-35-31)23-13-21-6-8-36-32(21)38-18-23;1-35-41(39,40)27-5-2-4-20(15-27)28-6-3-9-36-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(38)14-22-18-37-30-8-7-23(32)17-29(22)30;1-34-31(39)23-8-4-7-22(17-23)26-9-5-12-35-30(26)27(16-20-14-24(32)18-25(33)15-20)36-29(38)19-37-13-11-21-6-2-3-10-28(21)37/h3-9,12-13,15,19,22,29-30,35H,10-11,14,16-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3;2-10,12-13,16-18,22,37H,11,14-15H2,1H3,(H,36,38);2-9,11-12,15-18,21,35,37H,10,13-14H2,1H3;2-15,17-18,27H,16,19H2,1H3,(H,34,39)(H,36,38)/t22-,29?,30?;19-,25?,26?;22-;21-;27-/m11110/s1
InChIKeyZEYBJBRJIWBOFH-NXNHCQAASA-N
XLogP33.64
TPSA423.28 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds51
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002988.15
LogP ≤ 533.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one (CID 162101451) is (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one is CC(C)CC(=O)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CCS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccccc32)c1.CNS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cnc3[nH]ccc3c2)c1.
What is the InChIKey of (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one?
The InChIKey is ZEYBJBRJIWBOFH-NXNHCQAASA-N. The full InChI is InChI=1S/C36H33F6N3O4S.C32H27F6N3O3S.C32H26F2N4O.C31H26F3N3O3S.C31H26F2N4O2/c1-19(2)10-26(47)18-50(48,49)27-7-5-21(6-8-27)28-4-3-9-43-32(28)22(11-20-12-23(37)15-24(38)13-20)14-25(46)17-45-34-31(33(44-45)35(39)40)29-16-30(29)36(34,41)42;1-2-45(43,44)23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(42)16-41-30-27(29(40-41)31(35)36)25-15-26(25)32(30,37)38;1-19-9-20(12-26(34)10-19)11-22(14-27(39)15-24-17-37-30-5-4-25(33)16-29(24)30)31-28(3-2-7-35-31)23-13-21-6-8-36-32(21)38-18-23;1-35-41(39,40)27-5-2-4-20(15-27)28-6-3-9-36-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(38)14-22-18-37-30-8-7-23(32)17-29(22)30;1-34-31(39)23-8-4-7-22(17-23)26-9-5-12-35-30(26)27(16-20-14-24(32)18-25(33)15-20)36-29(38)19-37-13-11-21-6-2-3-10-28(21)37/h3-9,12-13,15,19,22,29-30,35H,10-11,14,16-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3;2-10,12-13,16-18,22,37H,11,14-15H2,1H3,(H,36,38);2-9,11-12,15-18,21,35,37H,10,13-14H2,1H3;2-15,17-18,27H,16,19H2,1H3,(H,34,39)(H,36,38)/t22-,29?,30?;19-,25?,26?;22-;21-;27-/m11110/s1.
What are the key properties of (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one?
(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one has a molecular weight of 2988.15 g/mol, XLogP of 33.64, 51 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-(5-fluoro-1H-indol-3-yl)-5-(3-fluoro-5-methylphenyl)-4-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 162101451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).