4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine

C99H109F10N17O4 — CID 162074062

IUPAC4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
SMILESCC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3CCC(CC(=O)O)CC3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccc(Cn4cncn4)c3)c2F)cc1.COCc1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.Cc1ccc(CNc2ncnc(N3CCCC3c3ccc(C)o3)c2F)cn1
InChIInChI=1S/C27H27F3N6.C26H32F3N3O2.C26H28F3N3O.C20H22FN5O/c1-27(29,30)22-10-8-21(9-11-22)24-6-3-13-36(24)26-25(28)23(32-17-33-26)12-7-19-4-2-5-20(14-19)15-35-18-31-16-34-35;1-26(28,29)20-11-9-19(10-12-20)22-3-2-14-32(22)25-24(27)21(30-16-31-25)13-8-17-4-6-18(7-5-17)15-23(33)34;1-26(28,29)21-11-9-20(10-12-21)23-7-4-14-32(23)25-24(27)22(30-17-31-25)13-8-18-5-3-6-19(15-18)16-33-2;1-13-5-7-15(10-22-13)11-23-19-18(21)20(25-12-24-19)26-9-3-4-16(26)17-8-6-14(2)27-17/h2,4-5,8-11,14,16-18,24H,3,6-7,12-13,15H2,1H3;9-12,16-18,22H,2-8,13-15H2,1H3,(H,33,34);3,5-6,9-12,15,17,23H,4,7-8,13-14,16H2,1-2H3;5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,23,24,25)
InChIKeyZBLYWVAHOQQICJ-UHFFFAOYSA-N
MW1791.06 g/mol
LogP21.95
Rot. Bonds29

About 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine

4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine (PubChem CID 162074062) has the molecular formula C99H109F10N17O4 and a molecular weight of 1791.06 g/mol. Its IUPAC name is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
PubChem CID162074062
Molecular FormulaC99H109F10N17O4
Molecular Weight1791.06 g/mol
Exact Mass1789.87
IUPAC Name4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
SMILESCC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3CCC(CC(=O)O)CC3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccc(Cn4cncn4)c3)c2F)cc1.COCc1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.Cc1ccc(CNc2ncnc(N3CCCC3c3ccc(C)o3)c2F)cn1
InChIInChI=1S/C27H27F3N6.C26H32F3N3O2.C26H28F3N3O.C20H22FN5O/c1-27(29,30)22-10-8-21(9-11-22)24-6-3-13-36(24)26-25(28)23(32-17-33-26)12-7-19-4-2-5-20(14-19)15-35-18-31-16-34-35;1-26(28,29)20-11-9-19(10-12-20)22-3-2-14-32(22)25-24(27)21(30-16-31-25)13-8-17-4-6-18(7-5-17)15-23(33)34;1-26(28,29)21-11-9-20(10-12-21)23-7-4-14-32(23)25-24(27)22(30-17-31-25)13-8-18-5-3-6-19(15-18)16-33-2;1-13-5-7-15(10-22-13)11-23-19-18(21)20(25-12-24-19)26-9-3-4-16(26)17-8-6-14(2)27-17/h2,4-5,8-11,14,16-18,24H,3,6-7,12-13,15H2,1H3;9-12,16-18,22H,2-8,13-15H2,1H3,(H,33,34);3,5-6,9-12,15,17,23H,4,7-8,13-14,16H2,1-2H3;5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,23,24,25)
InChIKeyZBLYWVAHOQQICJ-UHFFFAOYSA-N
XLogP21.95
TPSA231.38 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.06
LogP ≤ 521.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine with MolForge

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Related Compounds

6-[2-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-1-yl]-5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 157277588
5-(1-Benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[1-[[2-(4,4-dimethylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-5-methyl-1,2,4-triazol-3-yl]-5-phenyl-1,3,4-oxadiazole;methane;1-methyl-4-[4-[[5-methyl-3-(5-phenylfuran-2-yl)-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]piperazine;5-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole;2-[5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;2-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;tris(2,2,2-trifluoroacetate);2,2,2-trifluoroacetic acid
CID 157405284
bis(2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid);4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;N-[(6-ethyl-3-pyridinyl)methyl]-5-fluoro-N-methyl-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;5-fluoro-N-[(6-methoxy-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 157668820
4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(2-methyltriazol-4-yl)methoxy]pyrimidine;4-[[3-(1,1-difluoroethyl)phenyl]methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(3-methyltriazol-4-yl)methoxy]pyrimidine;(3R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-4-methylpentan-2-one;[6-methyl-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 157760788
N-(cyclohexylmethyl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;5-(4-fluorophenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(1-methylpiperidin-4-yl)-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157936275
tert-butyl (3R)-3-[2-(6-amino-2-oxohexyl)-6-[2-[6-[2-[3-(6-amino-2-oxohexyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-(2,8-dioxo-8-phenylmethoxyoctyl)-6-[2-[6-[2-[3-(2,8-dioxo-8-phenylmethoxyoctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-[2-[6-[2-[3-[8-(methylamino)-8-methylimino-2-oxooctyl]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-6-(8-methylimino-2-oxodecyl)-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;N,N'-dimethylpyrazole-1-carboximidamide
CID 158022404
(3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid;dibenzyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-methoxycarbonyl-2-(3-methylpyrazol-1-yl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2,3-dicarboxylate
CID 158102175
2-[6-[5-[4-(1,1-Difluoroethyl)phenyl]pyrazol-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;bis(2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxy-4-methylpentanamide);2-[4-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]oxymethyl]phenyl]acetic acid
CID 158136624
CID 158503868
CID 158503868
5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;5-(1-benzyl-5-ethyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[(2-ethyl-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4-methoxybutyl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole;4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylpyridin-2-amine;4-[3-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-2-pyridinyl]propyl]morpholine;N-[2-(dimethylamino)ethyl]-3-[[5-methyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzamide;methane;5-[5-methyl-1-[[2-(4-methylpiperidin-1-yl)pyridin-1-ium-4-yl]methyl]-1,2,4-triazol-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 158568748
CID 158569026
CID 158569026
2-[4-[2-[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(imidazol-1-ylmethyl)phenyl]ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-(4-methylcyclohexyl)ethyl]pyrimidine;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[5-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyrimidin-4-amine
CID 158671578

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine?
The IUPAC name of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine (CID 162074062) is 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine is CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCC3CCC(CC(=O)O)CC3)c2F)cc1.CC(F)(F)c1ccc(C2CCCN2c2ncnc(CCc3cccc(Cn4cncn4)c3)c2F)cc1.COCc1cccc(CCc2ncnc(N3CCCC3c3ccc(C(C)(F)F)cc3)c2F)c1.Cc1ccc(CNc2ncnc(N3CCCC3c3ccc(C)o3)c2F)cn1.
What is the InChIKey of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine?
The InChIKey is ZBLYWVAHOQQICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6.C26H32F3N3O2.C26H28F3N3O.C20H22FN5O/c1-27(29,30)22-10-8-21(9-11-22)24-6-3-13-36(24)26-25(28)23(32-17-33-26)12-7-19-4-2-5-20(14-19)15-35-18-31-16-34-35;1-26(28,29)20-11-9-19(10-12-20)22-3-2-14-32(22)25-24(27)21(30-16-31-25)13-8-17-4-6-18(7-5-17)15-23(33)34;1-26(28,29)21-11-9-20(10-12-21)23-7-4-14-32(23)25-24(27)22(30-17-31-25)13-8-18-5-3-6-19(15-18)16-33-2;1-13-5-7-15(10-22-13)11-23-19-18(21)20(25-12-24-19)26-9-3-4-16(26)17-8-6-14(2)27-17/h2,4-5,8-11,14,16-18,24H,3,6-7,12-13,15H2,1H3;9-12,16-18,22H,2-8,13-15H2,1H3,(H,33,34);3,5-6,9-12,15,17,23H,4,7-8,13-14,16H2,1-2H3;5-8,10,12,16H,3-4,9,11H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine?
4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine has a molecular weight of 1791.06 g/mol, XLogP of 21.95, 29 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(methoxymethyl)phenyl]ethyl]pyrimidine;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]cyclohexyl]acetic acid;4-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-[2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]ethyl]pyrimidine;5-fluoro-6-[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 162074062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).