4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

C178H187F26N13O26 — CID 167542502

IUPAC4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
SMILESCCOc1ccc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)cc1OC.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(C)cc3)n2)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC(F)C1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC1(F)F.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C31H33F5N2O4.C30H30F6N2O4.C30H29F4N3O3.C29H30F4N2O6.C29H32F4N2O4.C29H33F3N2O5/c1-17-11-18(5-7-23(17)33)24-13-20(29(2,3)37)14-28(38-24)30(40,31(34,35)36)10-9-25(39)19-6-8-26(27(12-19)41-4)42-22-15-21(32)16-22;1-16-11-17(5-7-20(16)31)21-13-19(27(2,3)37)14-25(38-21)28(40,30(34,35)36)10-9-22(39)18-6-8-23(24(12-18)41-4)42-26-15-29(26,32)33;1-17-12-18(7-8-22(17)31)23-15-21(28(2,3)35)16-26(37-23)29(39,30(32,33)34)10-9-24(38)20-13-19-6-5-11-36-27(19)25(14-20)40-4;1-16-11-17(5-7-20(16)30)21-13-19(27(2,3)34)14-25(35-21)28(39,29(31,32)33)10-9-22(36)18-6-8-23(24(12-18)40-4)41-15-26(37)38;1-6-39-24-10-8-19(14-25(24)38-5)23(36)11-12-28(37,29(31,32)33)26-16-20(27(3,4)34)15-22(35-26)18-7-9-21(30)17(2)13-18;1-18-5-7-19(8-6-18)22-16-21(27(2,3)33)17-26(34-22)28(37,29(30,31)32)12-11-23(36)20-9-10-24(39-14-13-35)25(15-20)38-4/h5-8,11-14,21-22,40H,9-10,15-16,37H2,1-4H3;5-8,11-14,26,40H,9-10,15,37H2,1-4H3;5-8,11-16,39H,9-10,35H2,1-4H3;5-8,11-14,39H,9-10,15,34H2,1-4H3,(H,37,38);7-10,13-16,37H,6,11-12,34H2,1-5H3;5-10,15-17,35,37H,11-14,33H2,1-4H3
InChIKeyBJJWSIQRNKSMKB-UHFFFAOYSA-N
MW3418.47 g/mol
LogP36.18
Rot. Bonds60

About 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one

4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (PubChem CID 167542502) has the molecular formula C178H187F26N13O26 and a molecular weight of 3418.47 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
PubChem CID167542502
Molecular FormulaC178H187F26N13O26
Molecular Weight3418.47 g/mol
Exact Mass3416.33
IUPAC Name4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
SMILESCCOc1ccc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)cc1OC.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(C)cc3)n2)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC(F)C1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC1(F)F.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C31H33F5N2O4.C30H30F6N2O4.C30H29F4N3O3.C29H30F4N2O6.C29H32F4N2O4.C29H33F3N2O5/c1-17-11-18(5-7-23(17)33)24-13-20(29(2,3)37)14-28(38-24)30(40,31(34,35)36)10-9-25(39)19-6-8-26(27(12-19)41-4)42-22-15-21(32)16-22;1-16-11-17(5-7-20(16)31)21-13-19(27(2,3)37)14-25(38-21)28(40,30(34,35)36)10-9-22(39)18-6-8-23(24(12-18)41-4)42-26-15-29(26,32)33;1-17-12-18(7-8-22(17)31)23-15-21(28(2,3)35)16-26(37-23)29(39,30(32,33)34)10-9-24(38)20-13-19-6-5-11-36-27(19)25(14-20)40-4;1-16-11-17(5-7-20(16)30)21-13-19(27(2,3)34)14-25(35-21)28(39,29(31,32)33)10-9-22(36)18-6-8-23(24(12-18)40-4)41-15-26(37)38;1-6-39-24-10-8-19(14-25(24)38-5)23(36)11-12-28(37,29(31,32)33)26-16-20(27(3,4)34)15-22(35-26)18-7-9-21(30)17(2)13-18;1-18-5-7-19(8-6-18)22-16-21(27(2,3)33)17-26(34-22)28(37,29(30,31)32)12-11-23(36)20-9-10-24(39-14-13-35)25(15-20)38-4/h5-8,11-14,21-22,40H,9-10,15-16,37H2,1-4H3;5-8,11-14,26,40H,9-10,15,37H2,1-4H3;5-8,11-16,39H,9-10,35H2,1-4H3;5-8,11-14,39H,9-10,15,34H2,1-4H3,(H,37,38);7-10,13-16,37H,6,11-12,34H2,1-5H3;5-10,15-17,35,37H,11-14,33H2,1-4H3
InChIKeyBJJWSIQRNKSMKB-UHFFFAOYSA-N
XLogP36.18
TPSA629.21 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds60
Heavy Atoms243
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003418.47
LogP ≤ 536.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Analyze 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one (CID 167542502) is 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is CCOc1ccc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)cc1OC.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(C)cc3)n2)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)cc2cccnc12.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC(F)C1.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OC1CC1(F)F.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(F)c(C)c3)n2)C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
The InChIKey is BJJWSIQRNKSMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5N2O4.C30H30F6N2O4.C30H29F4N3O3.C29H30F4N2O6.C29H32F4N2O4.C29H33F3N2O5/c1-17-11-18(5-7-23(17)33)24-13-20(29(2,3)37)14-28(38-24)30(40,31(34,35)36)10-9-25(39)19-6-8-26(27(12-19)41-4)42-22-15-21(32)16-22;1-16-11-17(5-7-20(16)31)21-13-19(27(2,3)37)14-25(38-21)28(40,30(34,35)36)10-9-22(39)18-6-8-23(24(12-18)41-4)42-26-15-29(26,32)33;1-17-12-18(7-8-22(17)31)23-15-21(28(2,3)35)16-26(37-23)29(39,30(32,33)34)10-9-24(38)20-13-19-6-5-11-36-27(19)25(14-20)40-4;1-16-11-17(5-7-20(16)30)21-13-19(27(2,3)34)14-25(35-21)28(39,29(31,32)33)10-9-22(36)18-6-8-23(24(12-18)40-4)41-15-26(37)38;1-6-39-24-10-8-19(14-25(24)38-5)23(36)11-12-28(37,29(31,32)33)26-16-20(27(3,4)34)15-22(35-26)18-7-9-21(30)17(2)13-18;1-18-5-7-19(8-6-18)22-16-21(27(2,3)33)17-26(34-22)28(37,29(30,31)32)12-11-23(36)20-9-10-24(39-14-13-35)25(15-20)38-4/h5-8,11-14,21-22,40H,9-10,15-16,37H2,1-4H3;5-8,11-14,26,40H,9-10,15,37H2,1-4H3;5-8,11-16,39H,9-10,35H2,1-4H3;5-8,11-14,39H,9-10,15,34H2,1-4H3,(H,37,38);7-10,13-16,37H,6,11-12,34H2,1-5H3;5-10,15-17,35,37H,11-14,33H2,1-4H3.
What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one?
4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one has a molecular weight of 3418.47 g/mol, XLogP of 36.18, 60 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-[4-(2,2-difluorocyclopropyl)oxy-3-methoxyphenyl]-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-5,5,5-trifluoro-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-1-[4-(3-fluorocyclobutyl)oxy-3-methoxyphenyl]-4-hydroxypentan-1-one;4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one;2-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]acetic acid;4-[4-(2-aminopropan-2-yl)-6-(4-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one is sourced from PubChem (CID 167542502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).