4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one

C130H136F15N19O5 — CID 159772441

IUPAC4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one
SMILESCC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccc(N4CCCC4=O)c3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccnc3)c2F)cc1.CN(C)C(=O)c1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.CNC(=O)c1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.COc1cc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc(OC)c1
InChIInChI=1S/C28H29F3N4O.C27H29F3N4O.C26H27F3N4O.C26H28F3N3O2.C23H23F3N4/c1-28(30,31)21-12-10-20(11-13-21)24-7-3-16-35(24)27-26(29)23(32-18-33-27)14-9-19-5-2-6-22(17-19)34-15-4-8-25(34)36;1-27(29,30)21-12-10-19(11-13-21)23-8-5-15-34(23)25-24(28)22(31-17-32-25)14-9-18-6-4-7-20(16-18)26(35)33(2)3;1-26(28,29)20-11-9-18(10-12-20)22-7-4-14-33(22)24-23(27)21(31-16-32-24)13-8-17-5-3-6-19(15-17)25(34)30-2;1-26(28,29)19-9-7-18(8-10-19)23-5-4-12-32(23)25-24(27)22(30-16-31-25)11-6-17-13-20(33-2)15-21(14-17)34-3;1-23(25,26)18-9-7-17(8-10-18)20-5-3-13-30(20)22-21(24)19(28-15-29-22)11-6-16-4-2-12-27-14-16/h2,5-6,10-13,17-18,24H,3-4,7-9,14-16H2,1H3;4,6-7,10-13,16-17,23H,5,8-9,14-15H2,1-3H3;3,5-6,9-12,15-16,22H,4,7-8,13-14H2,1-2H3,(H,30,34);7-10,13-16,23H,4-6,11-12H2,1-3H3;2,4,7-10,12,14-15,20H,3,5-6,11,13H2,1H3
InChIKeyNGHDNWLIHIVVSE-UHFFFAOYSA-N
MW2329.62 g/mol
LogP27.87
Rot. Bonds35

About 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one (PubChem CID 159772441) has the molecular formula C130H136F15N19O5 and a molecular weight of 2329.62 g/mol. Its IUPAC name is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one
PubChem CID159772441
Molecular FormulaC130H136F15N19O5
Molecular Weight2329.62 g/mol
Exact Mass2328.07
IUPAC Name4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one
SMILESCC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccc(N4CCCC4=O)c3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccnc3)c2F)cc1.CN(C)C(=O)c1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.CNC(=O)c1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.COc1cc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc(OC)c1
InChIInChI=1S/C28H29F3N4O.C27H29F3N4O.C26H27F3N4O.C26H28F3N3O2.C23H23F3N4/c1-28(30,31)21-12-10-20(11-13-21)24-7-3-16-35(24)27-26(29)23(32-18-33-27)14-9-19-5-2-6-22(17-19)34-15-4-8-25(34)36;1-27(29,30)21-12-10-19(11-13-21)23-8-5-15-34(23)25-24(28)22(31-17-32-25)14-9-18-6-4-7-20(16-18)26(35)33(2)3;1-26(28,29)20-11-9-18(10-12-20)22-7-4-14-33(22)24-23(27)21(31-16-32-24)13-8-17-5-3-6-19(15-17)25(34)30-2;1-26(28,29)19-9-7-18(8-10-19)23-5-4-12-32(23)25-24(27)22(30-16-31-25)11-6-17-13-20(33-2)15-21(14-17)34-3;1-23(25,26)18-9-7-17(8-10-18)20-5-3-13-30(20)22-21(24)19(28-15-29-22)11-6-16-4-2-12-27-14-16/h2,5-6,10-13,17-18,24H,3-4,7-9,14-16H2,1H3;4,6-7,10-13,16-17,23H,5,8-9,14-15H2,1-3H3;3,5-6,9-12,15-16,22H,4,7-8,13-14H2,1-2H3,(H,30,34);7-10,13-16,23H,4-6,11-12H2,1-3H3;2,4,7-10,12,14-15,20H,3,5-6,11,13H2,1H3
InChIKeyNGHDNWLIHIVVSE-UHFFFAOYSA-N
XLogP27.87
TPSA246.17 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002329.62
LogP ≤ 527.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 157534516
6-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-aminopyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5-(6-methyl-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-5-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 157735157
3-[[1-[6-(2-cyclopentylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(1,1-difluoroethyl)phenyl]-5-methoxybenzamide;3-[[1-[6-(2-cyclopentylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methyl-N-(3-methylphenyl)benzamide;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone
CID 157852399
1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;7-[1-[4-(3-ethyl-2-fluorophenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-methyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-1-one;(6R)-6-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 157876124
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide;N-[3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]benzamide;4-methyl-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide;N-[3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 157977805
N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 158080272
1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;3-methoxy-N-methyl-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 158271550
CID 158356893
CID 158356893
N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;2-[3-(1,1-difluoroethyl)phenyl]-1-[3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-methoxy-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 158426668
3-butoxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;3-[3-(dimethylcarbamoyl)phenyl]-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;3-(2-phenylethoxy)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;4-phenyl-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;3-propoxy-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-[[4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]benzamide
CID 158575830
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(2-methoxy-6-methyl-3-pyridinyl)ethyl]pyrimidine;1-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]-2-methylpropan-2-ol;5-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-1H-pyridin-2-one;2-[1-[5-fluoro-6-[(6-methyl-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 158678537
1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 158997079

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one (CID 159772441) is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one is CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccc(N4CCCC4=O)c3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccnc3)c2F)cc1.CN(C)C(=O)c1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.CNC(=O)c1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.COc1cc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)cc(OC)c1.
What is the InChIKey of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one?
The InChIKey is NGHDNWLIHIVVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O.C27H29F3N4O.C26H27F3N4O.C26H28F3N3O2.C23H23F3N4/c1-28(30,31)21-12-10-20(11-13-21)24-7-3-16-35(24)27-26(29)23(32-18-33-27)14-9-19-5-2-6-22(17-19)34-15-4-8-25(34)36;1-27(29,30)21-12-10-19(11-13-21)23-8-5-15-34(23)25-24(28)22(31-17-32-25)14-9-18-6-4-7-20(16-18)26(35)33(2)3;1-26(28,29)20-11-9-18(10-12-20)22-7-4-14-33(22)24-23(27)21(31-16-32-24)13-8-17-5-3-6-19(15-17)25(34)30-2;1-26(28,29)19-9-7-18(8-10-19)23-5-4-12-32(23)25-24(27)22(30-16-31-25)11-6-17-13-20(33-2)15-21(14-17)34-3;1-23(25,26)18-9-7-17(8-10-18)20-5-3-13-30(20)22-21(24)19(28-15-29-22)11-6-16-4-2-12-27-14-16/h2,5-6,10-13,17-18,24H,3-4,7-9,14-16H2,1H3;4,6-7,10-13,16-17,23H,5,8-9,14-15H2,1-3H3;3,5-6,9-12,15-16,22H,4,7-8,13-14H2,1-2H3,(H,30,34);7-10,13-16,23H,4-6,11-12H2,1-3H3;2,4,7-10,12,14-15,20H,3,5-6,11,13H2,1H3.
What are the key properties of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one?
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one has a molecular weight of 2329.62 g/mol, XLogP of 27.87, 35 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-6-[2-(3,5-dimethoxyphenyl)ethyl]-5-fluoropyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(2-pyridin-3-ylethyl)pyrimidine;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N,N-dimethylbenzamide;3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]-N-methylbenzamide;1-[3-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 159772441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).