4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid

C133H108F6N16O19 — CID 158107316

IUPAC4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid
SMILESCC(F)(F)Oc1ccccc1-c1nccc(-c2ccc(C(=O)O)cc2)n1.CC(F)(F)c1cccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)c1.CC(F)(F)c1cccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)c1.CN(C)c1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1.CN(C)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.COc1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1OC.COc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1OC
InChIInChI=1S/C19H14F2N2O3.2C19H14F2N2O2.2C19H17N3O2.2C19H16N2O4/c1-19(20,21)26-16-5-3-2-4-14(16)17-22-11-10-15(23-17)12-6-8-13(9-7-12)18(24)25;1-19(20,21)15-4-2-3-14(11-15)16-9-10-22-17(23-16)12-5-7-13(8-6-12)18(24)25;1-19(20,21)15-4-2-3-14(11-15)17-22-10-9-16(23-17)12-5-7-13(8-6-12)18(24)25;1-22(2)16-9-7-13(8-10-16)17-11-12-20-18(21-17)14-3-5-15(6-4-14)19(23)24;1-22(2)16-8-6-13(7-9-16)17-10-11-20-18(21-17)14-4-3-5-15(12-14)19(23)24;1-24-16-8-7-14(11-17(16)25-2)15-9-10-20-18(21-15)12-3-5-13(6-4-12)19(22)23;1-24-16-7-6-12(11-17(16)25-2)15-8-9-20-18(21-15)13-4-3-5-14(10-13)19(22)23/h2-11H,1H3,(H,24,25);2*2-11H,1H3,(H,24,25);2*3-12H,1-2H3,(H,23,24);2*3-11H,1-2H3,(H,22,23)
InChIKeyFPZPZYXPWGDIDT-UHFFFAOYSA-N
MW2348.41 g/mol
LogP27.94
Rot. Bonds31

About 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid

4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid (PubChem CID 158107316) has the molecular formula C133H108F6N16O19 and a molecular weight of 2348.41 g/mol. Its IUPAC name is 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid
PubChem CID158107316
Molecular FormulaC133H108F6N16O19
Molecular Weight2348.41 g/mol
Exact Mass2346.79
IUPAC Name4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid
SMILESCC(F)(F)Oc1ccccc1-c1nccc(-c2ccc(C(=O)O)cc2)n1.CC(F)(F)c1cccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)c1.CC(F)(F)c1cccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)c1.CN(C)c1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1.CN(C)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.COc1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1OC.COc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1OC
InChIInChI=1S/C19H14F2N2O3.2C19H14F2N2O2.2C19H17N3O2.2C19H16N2O4/c1-19(20,21)26-16-5-3-2-4-14(16)17-22-11-10-15(23-17)12-6-8-13(9-7-12)18(24)25;1-19(20,21)15-4-2-3-14(11-15)16-9-10-22-17(23-16)12-5-7-13(8-6-12)18(24)25;1-19(20,21)15-4-2-3-14(11-15)17-22-10-9-16(23-17)12-5-7-13(8-6-12)18(24)25;1-22(2)16-9-7-13(8-10-16)17-11-12-20-18(21-17)14-3-5-15(6-4-14)19(23)24;1-22(2)16-8-6-13(7-9-16)17-10-11-20-18(21-17)14-4-3-5-15(12-14)19(23)24;1-24-16-8-7-14(11-17(16)25-2)15-9-10-20-18(21-15)12-3-5-13(6-4-12)19(22)23;1-24-16-7-6-12(11-17(16)25-2)15-8-9-20-18(21-15)13-4-3-5-14(10-13)19(22)23/h2-11H,1H3,(H,24,25);2*2-11H,1H3,(H,24,25);2*3-12H,1-2H3,(H,23,24);2*3-11H,1-2H3,(H,22,23)
InChIKeyFPZPZYXPWGDIDT-UHFFFAOYSA-N
XLogP27.94
TPSA494.19 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002348.41
LogP ≤ 527.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid with MolForge

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Related Compounds

3-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(2-fluorophenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]benzoic acid;3-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157402649
1-amino-4-(4-fluorophenyl)-6-methylheptan-2-one;1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol;2,2-dimethyl-1-(3-methylbutyl)piperidine;2,5-dimethyl-3-pyridin-4-ylhexan-3-ol;4-(2-fluoro-4-methylpentan-2-yl)pyridine;1-(2-fluorophenyl)-3-methylbutan-1-ol;3-(4-fluorophenyl)-5-methylhexanoic acid;2-(4-fluorophenyl)-4-methylpentan-2-ol;N-(3-methylbutyl)benzamide;3-methyl-1-(4-methylphenyl)butan-1-ol;4-methyl-2-(2-methylpyrimidin-5-yl)pentan-2-ol;3-methyl-1-phenylbutan-1-ol;2-(2-methylpropyl)-2-phenyl-1,3-dioxolane;3-methyl-1-pyridin-2-ylbutan-1-ol;4-methyl-2-pyrimidin-4-ylpentan-2-ol;3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butan-1-ol
CID 157477202
4-(3,4-dimethoxyphenyl)-N-pyridin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide;4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carbonyl chloride;4-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)pyrimidine-5-carboxylic acid;pyridin-4-amine
CID 157598056
4-[2-(2-Chlorophenyl)pyrimidin-4-yl]benzoic acid;4-[2-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[2-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-(4-methoxyphenyl)pyrimidin-4-yl]benzoic acid;3-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid;4-[2-(2-methylphenyl)pyrimidin-4-yl]benzoic acid;4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 157940670
4-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;bis(4-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid);4-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157950491
3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate;methyl 3-[2-[4-[4-(4,4-difluorocyclohexyl)-3-[fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate
CID 158001099
N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-fluorobenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-methylbenzamide;N-[3-[(2R)-1-[2-cyano-6-(4-hydroxy-3-methoxyphenyl)pyrimidin-4-yl]propan-2-yl]phenyl]-3-(trifluoromethyl)benzamide;5-[3-[(2R)-1-[6-(3-methoxy-4-methylphenyl)pyrazin-2-yl]propan-2-yl]phenyl]pent-1-en-3-one
CID 158307218
Cumene;2,3-dimethylbutane;1,4-di(propan-2-yl)benzene;2-methylhexane;2-methylpropane;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;methyl 4-propan-2-ylbenzoate;1-phenyl-3-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;propan-2-ylcyclohexane;2-(3-propan-2-ylphenoxy)acetic acid;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 158454034
4-[2-[[4-Hydroxy-5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-methyl-3-[4-methyl-2-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]-5-propan-2-ylphenyl]butanoic acid;4-[2-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[4-methyl-2-(3-methyl-6-propan-2-yl-2-pyridinyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 158605765
4-[2-[[4,5-Diethoxy-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[[6-[[4,5-dimethyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[[6-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]oxy]butanoic acid;4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(2-methyl-5-propan-2-ylphenyl)-5-phenylmethoxyphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 158881195
3-(6-Benzyl-2-pyridinyl)propanal;3-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]propanal;3-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]propanal;3-[6-(4-methoxyphenyl)-2-pyridinyl]propanal;3-(6-morpholin-4-yl-2-pyridinyl)propanal;3-(6-morpholin-4-yl-3-pyridinyl)propanal;3-(6-phenyl-2-pyridinyl)propanal;3-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanal;3-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal
CID 158893750
3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-hydroxy-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone;1-[3-[2-[4-[(5S)-4-(4,4-difluorocyclohexyl)-3-[(S)-fluoro-(4-methylphenyl)methyl]-5-[(4-methoxyphenyl)methoxy]-7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl]piperidin-1-yl]pyrimidin-5-yl]phenyl]ethanone
CID 158985485

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid (CID 158107316) is 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid is CC(F)(F)Oc1ccccc1-c1nccc(-c2ccc(C(=O)O)cc2)n1.CC(F)(F)c1cccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)c1.CC(F)(F)c1cccc(-c2nccc(-c3ccc(C(=O)O)cc3)n2)c1.CN(C)c1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1.CN(C)c1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1.COc1ccc(-c2ccnc(-c3ccc(C(=O)O)cc3)n2)cc1OC.COc1ccc(-c2ccnc(-c3cccc(C(=O)O)c3)n2)cc1OC.
What is the InChIKey of 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid?
The InChIKey is FPZPZYXPWGDIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3.2C19H14F2N2O2.2C19H17N3O2.2C19H16N2O4/c1-19(20,21)26-16-5-3-2-4-14(16)17-22-11-10-15(23-17)12-6-8-13(9-7-12)18(24)25;1-19(20,21)15-4-2-3-14(11-15)16-9-10-22-17(23-16)12-5-7-13(8-6-12)18(24)25;1-19(20,21)15-4-2-3-14(11-15)17-22-10-9-16(23-17)12-5-7-13(8-6-12)18(24)25;1-22(2)16-9-7-13(8-10-16)17-11-12-20-18(21-17)14-3-5-15(6-4-14)19(23)24;1-22(2)16-8-6-13(7-9-16)17-10-11-20-18(21-17)14-4-3-5-15(12-14)19(23)24;1-24-16-8-7-14(11-17(16)25-2)15-9-10-20-18(21-15)12-3-5-13(6-4-12)19(22)23;1-24-16-7-6-12(11-17(16)25-2)15-8-9-20-18(21-15)13-4-3-5-14(10-13)19(22)23/h2-11H,1H3,(H,24,25);2*2-11H,1H3,(H,24,25);2*3-12H,1-2H3,(H,23,24);2*3-11H,1-2H3,(H,22,23).
What are the key properties of 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid?
4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid has a molecular weight of 2348.41 g/mol, XLogP of 27.94, 31 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,1-difluoroethoxy)phenyl]pyrimidin-4-yl]benzoic acid;4-[2-[3-(1,1-difluoroethyl)phenyl]pyrimidin-4-yl]benzoic acid;4-[4-[3-(1,1-difluoroethyl)phenyl]pyrimidin-2-yl]benzoic acid;3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]benzoic acid;3-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 158107316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).