N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane

C94H119F10N19O13S3 — CID 161435156

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane
SMILESC.C.COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@H]2CN3CCC2CC3)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1ccc(CNc2nc(Nc3cc(F)c(C(=O)N[C@H]4CCN(C)C4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C33H41F3N6O4S.C31H37F3N6O4S.C28H33F4N7O5S.2CH4/c1-21-5-8-23(29(17-21)41(2)47(4,44)45)9-11-27-26(33(34,35)36)19-37-32(39-27)40-28-12-10-24(18-30(28)46-3)31(43)38-25-13-15-42(16-14-25)20-22-6-7-22;1-19-5-6-21(27(15-19)39(2)45(4,42)43)7-9-24-23(31(32,33)34)17-35-30(37-24)38-25-10-8-22(16-28(25)44-3)29(41)36-26-18-40-13-11-20(26)12-14-40;1-38-9-8-17(15-38)35-26(40)19-11-24(44-4)22(12-21(19)29)36-27-34-14-20(28(30,31)32)25(37-27)33-13-16-6-7-18(43-3)10-23(16)39(2)45(5,41)42;;/h5,8,10,12,17-19,22,25H,6-7,9,11,13-16,20H2,1-4H3,(H,38,43)(H,37,39,40);5-6,8,10,15-17,20,26H,7,9,11-14,18H2,1-4H3,(H,36,41)(H,35,37,38);6-7,10-12,14,17H,8-9,13,15H2,1-5H3,(H,35,40)(H2,33,34,36,37);2*1H4/t;26-;17-;;/m.00../s1
InChIKeyVYNVYRWUPPEPJJ-DFIYCNIZSA-N
MW2009.29 g/mol
LogP15.01
Rot. Bonds33

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane (PubChem CID 161435156) has the molecular formula C94H119F10N19O13S3 and a molecular weight of 2009.29 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane
PubChem CID161435156
Molecular FormulaC94H119F10N19O13S3
Molecular Weight2009.29 g/mol
Exact Mass2007.82
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane
SMILESC.C.COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@H]2CN3CCC2CC3)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1ccc(CNc2nc(Nc3cc(F)c(C(=O)N[C@H]4CCN(C)C4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C33H41F3N6O4S.C31H37F3N6O4S.C28H33F4N7O5S.2CH4/c1-21-5-8-23(29(17-21)41(2)47(4,44)45)9-11-27-26(33(34,35)36)19-37-32(39-27)40-28-12-10-24(18-30(28)46-3)31(43)38-25-13-15-42(16-14-25)20-22-6-7-22;1-19-5-6-21(27(15-19)39(2)45(4,42)43)7-9-24-23(31(32,33)34)17-35-30(37-24)38-25-10-8-22(16-28(25)44-3)29(41)36-26-18-40-13-11-20(26)12-14-40;1-38-9-8-17(15-38)35-26(40)19-11-24(44-4)22(12-21(19)29)36-27-34-14-20(28(30,31)32)25(37-27)33-13-16-6-7-18(43-3)10-23(16)39(2)45(5,41)42;;/h5,8,10,12,17-19,22,25H,6-7,9,11,13-16,20H2,1-4H3,(H,38,43)(H,37,39,40);5-6,8,10,15-17,20,26H,7,9,11-14,18H2,1-4H3,(H,36,41)(H,35,37,38);6-7,10-12,14,17H,8-9,13,15H2,1-5H3,(H,35,40)(H2,33,34,36,37);2*1H4/t;26-;17-;;/m.00../s1
InChIKeyVYNVYRWUPPEPJJ-DFIYCNIZSA-N
XLogP15.01
TPSA371.54 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms139
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.29
LogP ≤ 515.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane (CID 161435156) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane is C.C.COc1cc(C(=O)NC2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@H]2CN3CCC2CC3)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1ccc(CNc2nc(Nc3cc(F)c(C(=O)N[C@H]4CCN(C)C4)cc3OC)ncc2C(F)(F)F)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane?
The InChIKey is VYNVYRWUPPEPJJ-DFIYCNIZSA-N. The full InChI is InChI=1S/C33H41F3N6O4S.C31H37F3N6O4S.C28H33F4N7O5S.2CH4/c1-21-5-8-23(29(17-21)41(2)47(4,44)45)9-11-27-26(33(34,35)36)19-37-32(39-27)40-28-12-10-24(18-30(28)46-3)31(43)38-25-13-15-42(16-14-25)20-22-6-7-22;1-19-5-6-21(27(15-19)39(2)45(4,42)43)7-9-24-23(31(32,33)34)17-35-30(37-24)38-25-10-8-22(16-28(25)44-3)29(41)36-26-18-40-13-11-20(26)12-14-40;1-38-9-8-17(15-38)35-26(40)19-11-24(44-4)22(12-21(19)29)36-27-34-14-20(28(30,31)32)25(37-27)33-13-16-6-7-18(43-3)10-23(16)39(2)45(5,41)42;;/h5,8,10,12,17-19,22,25H,6-7,9,11,13-16,20H2,1-4H3,(H,38,43)(H,37,39,40);5-6,8,10,15-17,20,26H,7,9,11-14,18H2,1-4H3,(H,36,41)(H,35,37,38);6-7,10-12,14,17H,8-9,13,15H2,1-5H3,(H,35,40)(H2,33,34,36,37);2*1H4/t;26-;17-;;/m.00../s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane has a molecular weight of 2009.29 g/mol, XLogP of 15.01, 33 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide;methane is sourced from PubChem (CID 161435156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).