[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate

C200H234F11N11O25 — CID 164961645

IUPAC[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@H](O)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ccc1F)C(C)C.COc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@H](C4CC4)[C@@](C)(F)C(C)=O)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2cc(F)c(OC(=O)c3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2cc(F)c(OC(=O)c3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@@](C)(F)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
InChIInChI=1S/3C34H40F2N2O4.C34H41FN2O4.C33H38F2N2O4.C31H35F2NO5/c1-19(2)38(20(3)4)18-26-14-31(29(35)15-27(26)28-16-32(41-7)37-17-30(28)36)42-34(40)25-10-8-9-24(13-25)33(23-11-12-23)21(5)22(6)39;1-20(2)38(21(3)4)19-26-16-29(30(35)18-28(26)24-13-14-37-31(17-24)41-7)33(40)42-27-10-8-9-25(15-27)32(23-11-12-23)34(6,36)22(5)39;1-20(2)38(21(3)4)19-26-15-25(13-14-28(26)29-17-31(41-7)37-18-30(29)35)33(40)42-27-10-8-9-24(16-27)32(23-11-12-23)34(6,36)22(5)39;1-20(2)37(21(3)4)19-28-16-31(30(35)18-29(28)25-13-14-36-32(17-25)40-7)41-34(39)27-10-8-9-26(15-27)33(24-11-12-24)22(5)23(6)38;1-7-37(20(2)3)19-25-15-24(13-14-27(25)28-17-30(40-6)36-18-29(28)34)32(39)41-26-10-8-9-23(16-26)31(22-11-12-22)33(5,35)21(4)38;1-7-34(19(2)3)18-23-15-22(11-13-26(23)27-17-24(38-6)12-14-28(27)32)30(37)39-25-10-8-9-21(16-25)29(36)31(5,33)20(4)35/h8-10,13-17,19-21,23,33H,11-12,18H2,1-7H3;2*8-10,13-18,20-21,23,32H,11-12,19H2,1-7H3;8-10,13-18,20-22,24,33H,11-12,19H2,1-7H3;8-10,13-18,20,22,31H,7,11-12,19H2,1-6H3;8-17,19,29,36H,7,18H2,1-6H3/t21-,33+;2*32-,34-;22-,33+;31-,33-;29-,31-/m100100/s1
InChIKeyBXONIECXBURBEK-GKQXUTBWSA-N
MW3401.10 g/mol
LogP43.59
Rot. Bonds71

About [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate

[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate (PubChem CID 164961645) has the molecular formula C200H234F11N11O25 and a molecular weight of 3401.10 g/mol. Its IUPAC name is [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate.

Molecular Properties

Compound Name[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
PubChem CID164961645
Molecular FormulaC200H234F11N11O25
Molecular Weight3401.10 g/mol
Exact Mass3398.72
IUPAC Name[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@H](O)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ccc1F)C(C)C.COc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@H](C4CC4)[C@@](C)(F)C(C)=O)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2cc(F)c(OC(=O)c3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2cc(F)c(OC(=O)c3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@@](C)(F)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
InChIInChI=1S/3C34H40F2N2O4.C34H41FN2O4.C33H38F2N2O4.C31H35F2NO5/c1-19(2)38(20(3)4)18-26-14-31(29(35)15-27(26)28-16-32(41-7)37-17-30(28)36)42-34(40)25-10-8-9-24(13-25)33(23-11-12-23)21(5)22(6)39;1-20(2)38(21(3)4)19-26-16-29(30(35)18-28(26)24-13-14-37-31(17-24)41-7)33(40)42-27-10-8-9-25(15-27)32(23-11-12-23)34(6,36)22(5)39;1-20(2)38(21(3)4)19-26-15-25(13-14-28(26)29-17-31(41-7)37-18-30(29)35)33(40)42-27-10-8-9-24(16-27)32(23-11-12-23)34(6,36)22(5)39;1-20(2)37(21(3)4)19-28-16-31(30(35)18-29(28)25-13-14-36-32(17-25)40-7)41-34(39)27-10-8-9-26(15-27)33(24-11-12-24)22(5)23(6)38;1-7-37(20(2)3)19-25-15-24(13-14-27(25)28-17-30(40-6)36-18-29(28)34)32(39)41-26-10-8-9-23(16-26)31(22-11-12-22)33(5,35)21(4)38;1-7-34(19(2)3)18-23-15-22(11-13-26(23)27-17-24(38-6)12-14-28(27)32)30(37)39-25-10-8-9-21(16-25)29(36)31(5,33)20(4)35/h8-10,13-17,19-21,23,33H,11-12,18H2,1-7H3;2*8-10,13-18,20-21,23,32H,11-12,19H2,1-7H3;8-10,13-18,20-22,24,33H,11-12,19H2,1-7H3;8-10,13-18,20,22,31H,7,11-12,19H2,1-6H3;8-17,19,29,36H,7,18H2,1-6H3/t21-,33+;2*32-,34-;22-,33+;31-,33-;29-,31-/m100100/s1
InChIKeyBXONIECXBURBEK-GKQXUTBWSA-N
XLogP43.59
TPSA419.72 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds71
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003401.10
LogP ≤ 543.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid
CID 155348039
[3-[(1R,2S)-1-hydroxy-2-methyl-3-oxo-3-propoxypropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 155348041
(2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
CID 155348062
(2S,3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-3-hydroxy-2-methylpropanoic acid
CID 155731003
(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
CID 155731051
[2-fluoro-3-[(1R,2S)-1-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 155731101
(3R)-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxypropanoic acid
CID 155731138
3-[2-[7-(2-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(6-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[7-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid;3-[2-(6-methoxy-5-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-(6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]pyridine-4-carboxylic acid;3-[2-[6-[2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylic acid
CID 157187986
3-[2-[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 158679931
3-[2-[(1S)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-[2,6-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 158766464
1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate
CID 159003068
(3R)-1-[2-(4-hydroxy-2-methylphenyl)-6-methyl-4-pyridinyl]-4-methyl-3-(piperidin-1-ylmethyl)pentan-1-one;(3R)-4-hydroxy-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(piperidin-1-ylmethyl)pentan-1-one;(3S)-4-methyl-1-[2-methyl-6-[5-methyl-2-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(piperidin-1-ylmethyl)hexan-1-one;(3R)-4-methyl-1-[2-methyl-6-[2-(trifluoromethyl)phenyl]-4-pyridinyl]-3-(piperidin-1-ylmethyl)pentan-1-one;(3R)-5,5,5-trifluoro-1-[2-[5-methoxy-2-(trifluoromethyl)phenyl]-6-methyl-4-pyridinyl]-4-methyl-3-(piperidin-1-ylmethyl)pentan-1-one
CID 159095226

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate?
The IUPAC name of [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate (CID 164961645) is [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate.
What is the SMILES notation for [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate?
The canonical SMILES for [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate is CCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ncc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@H](O)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ccc1F)C(C)C.COc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@H](C4CC4)[C@@](C)(F)C(C)=O)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2cc(F)c(OC(=O)c3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2cc(F)c(OC(=O)c3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@@](C)(F)C(C)=O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.
What is the InChIKey of [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate?
The InChIKey is BXONIECXBURBEK-GKQXUTBWSA-N. The full InChI is InChI=1S/3C34H40F2N2O4.C34H41FN2O4.C33H38F2N2O4.C31H35F2NO5/c1-19(2)38(20(3)4)18-26-14-31(29(35)15-27(26)28-16-32(41-7)37-17-30(28)36)42-34(40)25-10-8-9-24(13-25)33(23-11-12-23)21(5)22(6)39;1-20(2)38(21(3)4)19-26-16-29(30(35)18-28(26)24-13-14-37-31(17-24)41-7)33(40)42-27-10-8-9-25(15-27)32(23-11-12-23)34(6,36)22(5)39;1-20(2)38(21(3)4)19-26-15-25(13-14-28(26)29-17-31(41-7)37-18-30(29)35)33(40)42-27-10-8-9-24(16-27)32(23-11-12-23)34(6,36)22(5)39;1-20(2)37(21(3)4)19-28-16-31(30(35)18-29(28)25-13-14-36-32(17-25)40-7)41-34(39)27-10-8-9-26(15-27)33(24-11-12-24)22(5)23(6)38;1-7-37(20(2)3)19-25-15-24(13-14-27(25)28-17-30(40-6)36-18-29(28)34)32(39)41-26-10-8-9-23(16-26)31(22-11-12-22)33(5,35)21(4)38;1-7-34(19(2)3)18-23-15-22(11-13-26(23)27-17-24(38-6)12-14-28(27)32)30(37)39-25-10-8-9-21(16-25)29(36)31(5,33)20(4)35/h8-10,13-17,19-21,23,33H,11-12,18H2,1-7H3;2*8-10,13-18,20-21,23,32H,11-12,19H2,1-7H3;8-10,13-18,20-22,24,33H,11-12,19H2,1-7H3;8-10,13-18,20,22,31H,7,11-12,19H2,1-6H3;8-17,19,29,36H,7,18H2,1-6H3/t21-,33+;2*32-,34-;22-,33+;31-,33-;29-,31-/m100100/s1.
What are the key properties of [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate?
[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate has a molecular weight of 3401.10 g/mol, XLogP of 43.59, 71 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S,2R)-1-cyclopropyl-2-fluoro-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl] 3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]benzoate;[3-[(1S,2R)-2-fluoro-1-hydroxy-2-methyl-3-oxobutyl]phenyl] 3-[[ethyl(propan-2-yl)amino]methyl]-4-(2-fluoro-5-methoxyphenyl)benzoate is sourced from PubChem (CID 164961645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).