4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride

C219H231Cl12F15N22O40 — CID 158672637

IUPAC4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride
SMILESC=Cc1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(Cl)n1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(=O)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)(CN)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)(C[N+](=O)[O-])C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C=O)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(Cl)c1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(Cl)cc3)n2)ccc1OCCO.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(Cl)cc3)n2)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(Cl)n2)C(F)(F)F)ccc1OCCO.Cl
InChIInChI=1S/C36H39ClN2O7.C30H32ClF3N2O7.C28H33ClN2O5.C19H19ClF3N3O5.C19H21ClF3N3O3.C18H18ClF3N2O3.C18H16ClF3N2O3.C18H19ClN2O2.C17H17ClN2O3.C16H16Cl2N2O2.ClH/c1-35(2,39-34(42)46-23-24-8-6-5-7-9-24)27-21-29(25-10-13-28(37)14-11-25)38-33(22-27)36(3,43)17-16-30(41)26-12-15-31(45-19-18-40)32(20-26)44-4;1-28(2,36-27(39)43-18-19-7-5-4-6-8-19)21-16-25(35-26(31)17-21)29(40,30(32,33)34)12-11-22(38)20-9-10-23(42-14-13-37)24(15-20)41-3;1-27(2,30)20-16-22(18-5-8-21(29)9-6-18)31-26(17-20)28(3,34)12-11-23(33)19-7-10-24(36-14-13-32)25(15-19)35-4;1-17(2,25-16(27)31-10-12-6-4-3-5-7-12)13-8-14(24-15(20)9-13)18(28,11-26(29)30)19(21,22)23;1-17(2,26-16(27)29-10-12-6-4-3-5-7-12)13-8-14(25-15(20)9-13)18(28,11-24)19(21,22)23;2*1-17(2,24-16(26)27-10-11-6-4-3-5-7-11)12-8-13(23-14(19)9-12)15(25)18(20,21)22;1-4-15-10-14(11-16(19)20-15)18(2,3)21-17(22)23-12-13-8-6-5-7-9-13;1-17(2,13-8-14(10-21)19-15(18)9-13)20-16(22)23-11-12-6-4-3-5-7-12;1-16(2,12-8-13(17)19-14(18)9-12)20-15(21)22-10-11-6-4-3-5-7-11;/h5-15,20-22,40,43H,16-19,23H2,1-4H3,(H,39,42);4-10,15-17,37,40H,11-14,18H2,1-3H3,(H,36,39);5-10,15-17,32,34H,11-14,30H2,1-4H3;3-9,28H,10-11H2,1-2H3,(H,25,27);3-9,28H,10-11,24H2,1-2H3,(H,26,27);3-9,15,25H,10H2,1-2H3,(H,24,26);3-9H,10H2,1-2H3,(H,24,26);4-11H,1,12H2,2-3H3,(H,21,22);3-10H,11H2,1-2H3,(H,20,22);3-9H,10H2,1-2H3,(H,20,21);1H
InChIKeyTYQDYQYUMAAUDO-UHFFFAOYSA-N
MW4521.78 g/mol
LogP47.23
Rot. Bonds75

About 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride

4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride (PubChem CID 158672637) has the molecular formula C219H231Cl12F15N22O40 and a molecular weight of 4521.78 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride
PubChem CID158672637
Molecular FormulaC219H231Cl12F15N22O40
Molecular Weight4521.78 g/mol
Exact Mass4513.27
IUPAC Name4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride
SMILESC=Cc1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(Cl)n1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(=O)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)(CN)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)(C[N+](=O)[O-])C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C=O)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(Cl)c1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(Cl)cc3)n2)ccc1OCCO.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(Cl)cc3)n2)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(Cl)n2)C(F)(F)F)ccc1OCCO.Cl
InChIInChI=1S/C36H39ClN2O7.C30H32ClF3N2O7.C28H33ClN2O5.C19H19ClF3N3O5.C19H21ClF3N3O3.C18H18ClF3N2O3.C18H16ClF3N2O3.C18H19ClN2O2.C17H17ClN2O3.C16H16Cl2N2O2.ClH/c1-35(2,39-34(42)46-23-24-8-6-5-7-9-24)27-21-29(25-10-13-28(37)14-11-25)38-33(22-27)36(3,43)17-16-30(41)26-12-15-31(45-19-18-40)32(20-26)44-4;1-28(2,36-27(39)43-18-19-7-5-4-6-8-19)21-16-25(35-26(31)17-21)29(40,30(32,33)34)12-11-22(38)20-9-10-23(42-14-13-37)24(15-20)41-3;1-27(2,30)20-16-22(18-5-8-21(29)9-6-18)31-26(17-20)28(3,34)12-11-23(33)19-7-10-24(36-14-13-32)25(15-19)35-4;1-17(2,25-16(27)31-10-12-6-4-3-5-7-12)13-8-14(24-15(20)9-13)18(28,11-26(29)30)19(21,22)23;1-17(2,26-16(27)29-10-12-6-4-3-5-7-12)13-8-14(25-15(20)9-13)18(28,11-24)19(21,22)23;2*1-17(2,24-16(26)27-10-11-6-4-3-5-7-11)12-8-13(23-14(19)9-12)15(25)18(20,21)22;1-4-15-10-14(11-16(19)20-15)18(2,3)21-17(22)23-12-13-8-6-5-7-9-13;1-17(2,13-8-14(10-21)19-15(18)9-13)20-16(22)23-11-12-6-4-3-5-7-12;1-16(2,12-8-13(17)19-14(18)9-12)20-15(21)22-10-11-6-4-3-5-7-11;/h5-15,20-22,40,43H,16-19,23H2,1-4H3,(H,39,42);4-10,15-17,37,40H,11-14,18H2,1-3H3,(H,36,39);5-10,15-17,32,34H,11-14,30H2,1-4H3;3-9,28H,10-11H2,1-2H3,(H,25,27);3-9,28H,10-11,24H2,1-2H3,(H,26,27);3-9,15,25H,10H2,1-2H3,(H,24,26);3-9H,10H2,1-2H3,(H,24,26);4-11H,1,12H2,2-3H3,(H,21,22);3-10H,11H2,1-2H3,(H,20,22);3-9H,10H2,1-2H3,(H,20,21);1H
InChIKeyTYQDYQYUMAAUDO-UHFFFAOYSA-N
XLogP47.23
TPSA891.85 Ų
H-Bond Donors20
H-Bond Acceptors52
Rotatable Bonds75
Heavy Atoms308
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004521.78
LogP ≤ 547.23
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1052

Analyze 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride?
The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride (CID 158672637) is 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride?
The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride is C=Cc1cc(C(C)(C)NC(=O)OCc2ccccc2)cc(Cl)n1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(=O)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)(CN)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)(C[N+](=O)[O-])C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C(O)C(F)(F)F)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(C=O)c1.CC(C)(NC(=O)OCc1ccccc1)c1cc(Cl)nc(Cl)c1.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)N)cc(-c3ccc(Cl)cc3)n2)ccc1OCCO.COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(Cl)cc3)n2)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(Cl)n2)C(F)(F)F)ccc1OCCO.Cl.
What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride?
The InChIKey is TYQDYQYUMAAUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN2O7.C30H32ClF3N2O7.C28H33ClN2O5.C19H19ClF3N3O5.C19H21ClF3N3O3.C18H18ClF3N2O3.C18H16ClF3N2O3.C18H19ClN2O2.C17H17ClN2O3.C16H16Cl2N2O2.ClH/c1-35(2,39-34(42)46-23-24-8-6-5-7-9-24)27-21-29(25-10-13-28(37)14-11-25)38-33(22-27)36(3,43)17-16-30(41)26-12-15-31(45-19-18-40)32(20-26)44-4;1-28(2,36-27(39)43-18-19-7-5-4-6-8-19)21-16-25(35-26(31)17-21)29(40,30(32,33)34)12-11-22(38)20-9-10-23(42-14-13-37)24(15-20)41-3;1-27(2,30)20-16-22(18-5-8-21(29)9-6-18)31-26(17-20)28(3,34)12-11-23(33)19-7-10-24(36-14-13-32)25(15-19)35-4;1-17(2,25-16(27)31-10-12-6-4-3-5-7-12)13-8-14(24-15(20)9-13)18(28,11-26(29)30)19(21,22)23;1-17(2,26-16(27)29-10-12-6-4-3-5-7-12)13-8-14(25-15(20)9-13)18(28,11-24)19(21,22)23;2*1-17(2,24-16(26)27-10-11-6-4-3-5-7-11)12-8-13(23-14(19)9-12)15(25)18(20,21)22;1-4-15-10-14(11-16(19)20-15)18(2,3)21-17(22)23-12-13-8-6-5-7-9-13;1-17(2,13-8-14(10-21)19-15(18)9-13)20-16(22)23-11-12-6-4-3-5-7-12;1-16(2,12-8-13(17)19-14(18)9-12)20-15(21)22-10-11-6-4-3-5-7-11;/h5-15,20-22,40,43H,16-19,23H2,1-4H3,(H,39,42);4-10,15-17,37,40H,11-14,18H2,1-3H3,(H,36,39);5-10,15-17,32,34H,11-14,30H2,1-4H3;3-9,28H,10-11H2,1-2H3,(H,25,27);3-9,28H,10-11,24H2,1-2H3,(H,26,27);3-9,15,25H,10H2,1-2H3,(H,24,26);3-9H,10H2,1-2H3,(H,24,26);4-11H,1,12H2,2-3H3,(H,21,22);3-10H,11H2,1-2H3,(H,20,22);3-9H,10H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride?
4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride has a molecular weight of 4521.78 g/mol, XLogP of 47.23, 75 rotatable bonds, 20 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopropan-2-yl)-6-(4-chlorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-(3-amino-1,1,1-trifluoro-2-hydroxypropan-2-yl)-6-chloro-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-ethenyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-(2-chloro-6-formyl-4-pyridinyl)propan-2-yl]carbamate;benzyl N-[2-[2-(4-chlorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoroacetyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-chloro-6-(1,1,1-trifluoro-2-hydroxy-3-nitropropan-2-yl)-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-(2,6-dichloro-4-pyridinyl)propan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 158672637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).