N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide

C117H145F12N21O15S4 — CID 158673380

IUPACN-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide
SMILESC.CCNCc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(OC)c1.COc1cc(C(=O)NC2CCOC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@H]2CC[C@@H]3[C@@H](CCN3C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(CNC2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H41F3N6O4S.C29H36F3N5O3S.C28H32F3N5O5S.C26H32F3N5O3S.CH4/c1-20-6-7-21(29(16-20)42(3)47(5,44)45)8-11-26-25(33(34,35)36)19-37-32(39-26)40-27-12-9-23(18-30(27)46-4)31(43)38-24-10-13-28-22(17-24)14-15-41(28)2;1-19-9-11-21(26(15-19)37(2)41(4,38)39)12-14-24-23(29(30,31)32)18-34-28(35-24)36-25-13-10-20(16-27(25)40-3)17-33-22-7-5-6-8-22;1-17-5-6-18(24(13-17)36(2)42(4,38)39)7-9-22-21(28(29,30)31)15-32-27(34-22)35-23-10-8-19(14-25(23)40-3)26(37)33-20-11-12-41-16-20;1-6-30-15-18-8-11-22(24(14-18)37-4)33-25-31-16-20(26(27,28)29)21(32-25)12-10-19-9-7-17(2)13-23(19)34(3)38(5,35)36;/h6-7,9,12,16,18-19,22,24,28H,8,10-11,13-15,17H2,1-5H3,(H,38,43)(H,37,39,40);9-11,13,15-16,18,22,33H,5-8,12,14,17H2,1-4H3,(H,34,35,36);5-6,8,10,13-15,20H,7,9,11-12,16H2,1-4H3,(H,33,37)(H,32,34,35);7-9,11,13-14,16,30H,6,10,12,15H2,1-5H3,(H,31,32,33);1H4/t22-,24-,28+;;;;/m0..../s1
InChIKeyIEFKMHHSJXIRSZ-XYLRVQAKSA-N
MW2441.82 g/mol
LogP20.85
Rot. Bonds42

About N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide

N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide (PubChem CID 158673380) has the molecular formula C117H145F12N21O15S4 and a molecular weight of 2441.82 g/mol. Its IUPAC name is N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound NameN-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide
PubChem CID158673380
Molecular FormulaC117H145F12N21O15S4
Molecular Weight2441.82 g/mol
Exact Mass2439.99
IUPAC NameN-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide
SMILESC.CCNCc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(OC)c1.COc1cc(C(=O)NC2CCOC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@H]2CC[C@@H]3[C@@H](CCN3C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(CNC2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H41F3N6O4S.C29H36F3N5O3S.C28H32F3N5O5S.C26H32F3N5O3S.CH4/c1-20-6-7-21(29(16-20)42(3)47(5,44)45)8-11-26-25(33(34,35)36)19-37-32(39-26)40-27-12-9-23(18-30(27)46-4)31(43)38-24-10-13-28-22(17-24)14-15-41(28)2;1-19-9-11-21(26(15-19)37(2)41(4,38)39)12-14-24-23(29(30,31)32)18-34-28(35-24)36-25-13-10-20(16-27(25)40-3)17-33-22-7-5-6-8-22;1-17-5-6-18(24(13-17)36(2)42(4,38)39)7-9-22-21(28(29,30)31)15-32-27(34-22)35-23-10-8-19(14-25(23)40-3)26(37)33-20-11-12-41-16-20;1-6-30-15-18-8-11-22(24(14-18)37-4)33-25-31-16-20(26(27,28)29)21(32-25)12-10-19-9-7-17(2)13-23(19)34(3)38(5,35)36;/h6-7,9,12,16,18-19,22,24,28H,8,10-11,13-15,17H2,1-5H3,(H,38,43)(H,37,39,40);9-11,13,15-16,18,22,33H,5-8,12,14,17H2,1-4H3,(H,34,35,36);5-6,8,10,13-15,20H,7,9,11-12,16H2,1-4H3,(H,33,37)(H,32,34,35);7-9,11,13-14,16,30H,6,10,12,15H2,1-5H3,(H,31,32,33);1H4/t22-,24-,28+;;;;/m0..../s1
InChIKeyIEFKMHHSJXIRSZ-XYLRVQAKSA-N
XLogP20.85
TPSA432.41 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002441.82
LogP ≤ 520.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Analyze N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide with MolForge

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Related Compounds

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
CID 46201775
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylcyclobutyl)benzamide
CID 46202781
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 46203112
5-methoxy-2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 46203425
N-(1-cyclohexylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46203733
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46203735
3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46204407
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46204410
N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46204711
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]benzamide
CID 46204712
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46205026
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 46205678

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide?
The IUPAC name of N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide (CID 158673380) is N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide?
The canonical SMILES for N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide is C.CCNCc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(OC)c1.COc1cc(C(=O)NC2CCOC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@H]2CC[C@@H]3[C@@H](CCN3C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(CNC2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide?
The InChIKey is IEFKMHHSJXIRSZ-XYLRVQAKSA-N. The full InChI is InChI=1S/C33H41F3N6O4S.C29H36F3N5O3S.C28H32F3N5O5S.C26H32F3N5O3S.CH4/c1-20-6-7-21(29(16-20)42(3)47(5,44)45)8-11-26-25(33(34,35)36)19-37-32(39-26)40-27-12-9-23(18-30(27)46-4)31(43)38-24-10-13-28-22(17-24)14-15-41(28)2;1-19-9-11-21(26(15-19)37(2)41(4,38)39)12-14-24-23(29(30,31)32)18-34-28(35-24)36-25-13-10-20(16-27(25)40-3)17-33-22-7-5-6-8-22;1-17-5-6-18(24(13-17)36(2)42(4,38)39)7-9-22-21(28(29,30)31)15-32-27(34-22)35-23-10-8-19(14-25(23)40-3)26(37)33-20-11-12-41-16-20;1-6-30-15-18-8-11-22(24(14-18)37-4)33-25-31-16-20(26(27,28)29)21(32-25)12-10-19-9-7-17(2)13-23(19)34(3)38(5,35)36;/h6-7,9,12,16,18-19,22,24,28H,8,10-11,13-15,17H2,1-5H3,(H,38,43)(H,37,39,40);9-11,13,15-16,18,22,33H,5-8,12,14,17H2,1-4H3,(H,34,35,36);5-6,8,10,13-15,20H,7,9,11-12,16H2,1-4H3,(H,33,37)(H,32,34,35);7-9,11,13-14,16,30H,6,10,12,15H2,1-5H3,(H,31,32,33);1H4/t22-,24-,28+;;;;/m0..../s1.
What are the key properties of N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide?
N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide has a molecular weight of 2441.82 g/mol, XLogP of 20.85, 42 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5S,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;N-[2-[2-[2-[4-(ethylaminomethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 158673380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).