[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-(2-fluoro-5-methoxyphenyl)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

C203H238F11N11O24 — CID 164963953

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-(2-fluoro-5-methoxyphenyl)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
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ccc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ncc1F)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.C34H39F2NO4.C34H41FN2O4.C33H38F2N2O4/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;1-7-37(21(2)3)20-26-17-25(13-15-29(26)30-19-27(40-6)14-16-31(30)35)33(39)41-28-10-8-9-24(18-28)32(23-11-12-23)34(5,36)22(4)38;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/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;8-10,13-19,21,23,32H,7,11-12,20H2,1-6H3;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/t21-,33+;3*32-,34-;22-,33+;31-,33-/m100010/s1
InChIKeyCFIAOTHFIVIDDG-HYVRJASVSA-N
MW3425.17 g/mol
LogP45.05
Rot. Bonds72

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-(2-fluoro-5-methoxyphenyl)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)-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-(2-fluoro-5-methoxyphenyl)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 (PubChem CID 164963953) has the molecular formula C203H238F11N11O24 and a molecular weight of 3425.17 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-(2-fluoro-5-methoxyphenyl)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.

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-(2-fluoro-5-methoxyphenyl)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
PubChem CID164963953
Molecular FormulaC203H238F11N11O24
Molecular Weight3425.17 g/mol
Exact Mass3422.76
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-(2-fluoro-5-methoxyphenyl)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
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ccc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ncc1F)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.C34H39F2NO4.C34H41FN2O4.C33H38F2N2O4/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;1-7-37(21(2)3)20-26-17-25(13-15-29(26)30-19-27(40-6)14-16-31(30)35)33(39)41-28-10-8-9-24(18-28)32(23-11-12-23)34(5,36)22(4)38;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/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;8-10,13-19,21,23,32H,7,11-12,20H2,1-6H3;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/t21-,33+;3*32-,34-;22-,33+;31-,33-/m100010/s1
InChIKeyCFIAOTHFIVIDDG-HYVRJASVSA-N
XLogP45.05
TPSA399.49 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds72
Heavy Atoms249
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003425.17
LogP ≤ 545.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

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-(2-fluoro-5-methoxyphenyl)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 with MolForge

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Related Compounds

(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid
CID 155341957
3-Cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid
CID 155341958
[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 155341963
[3-(1-Cyclopropyl-3-methoxy-3-oxopropyl)phenyl] 5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 155341965
(2R,3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid
CID 155341993
3-Cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid
CID 155341995
(3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid
CID 155341997
(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid
CID 155342030
3-Cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid
CID 155342031
(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid
CID 155342032
3-Cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid
CID 155342033
(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
CID 155342100

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-(2-fluoro-5-methoxyphenyl)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?
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-(2-fluoro-5-methoxyphenyl)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 (CID 164963953) 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-(2-fluoro-5-methoxyphenyl)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.
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-(2-fluoro-5-methoxyphenyl)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?
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-(2-fluoro-5-methoxyphenyl)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 is CCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ccc1F)C(C)C.CCN(Cc1cc(C(=O)Oc2cccc([C@H](C3CC3)[C@@](C)(F)C(C)=O)c2)ccc1-c1cc(OC)ncc1F)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-(2-fluoro-5-methoxyphenyl)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?
The InChIKey is CFIAOTHFIVIDDG-HYVRJASVSA-N. The full InChI is InChI=1S/3C34H40F2N2O4.C34H39F2NO4.C34H41FN2O4.C33H38F2N2O4/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;1-7-37(21(2)3)20-26-17-25(13-15-29(26)30-19-27(40-6)14-16-31(30)35)33(39)41-28-10-8-9-24(18-28)32(23-11-12-23)34(5,36)22(4)38;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/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;8-10,13-19,21,23,32H,7,11-12,20H2,1-6H3;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/t21-,33+;3*32-,34-;22-,33+;31-,33-/m100010/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-(2-fluoro-5-methoxyphenyl)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)-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-(2-fluoro-5-methoxyphenyl)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 has a molecular weight of 3425.17 g/mol, XLogP of 45.05, 72 rotatable bonds, 0 hydrogen bond donors, and 35 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-(2-fluoro-5-methoxyphenyl)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 is sourced from PubChem (CID 164963953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).