[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate

C181H197F6N9O24 — CID 165067664

IUPAC[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate
SMILESCOc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)c(F)c2)ccn1.COc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)c(F)c2)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(F)cn1
InChIInChI=1S/C34H41FN2O4.2C33H39FN2O4.C28H28FNO4.C27H26FNO4.C26H24FNO4/c1-20(2)37(21(3)4)19-26-16-28(22(5)13-30(26)31-17-33(40-7)36-18-32(31)35)34(39)41-27-10-8-9-25(15-27)29(14-23(6)38)24-11-12-24;1-20(2)36(21(3)4)19-26-15-25(12-13-28(26)30-17-32(39-6)35-18-31(30)34)33(38)40-27-9-7-8-24(16-27)29(14-22(5)37)23-10-11-23;1-20(2)36(21(3)4)19-26-16-30(31(34)18-29(26)25-12-13-35-32(17-25)39-6)33(38)40-27-9-7-8-24(15-27)28(14-22(5)37)23-10-11-23;1-16-12-20(24-14-26(33-4)30-15-25(24)29)10-11-23(16)28(32)34-22-7-5-6-21(13-22)27(19-8-9-19)17(2)18(3)31;1-16-11-21(19-9-10-29-25(15-19)32-3)14-24(28)26(16)27(31)33-22-6-4-5-20(13-22)23(12-17(2)30)18-7-8-18;1-16(29)12-23(17-6-7-17)20-4-3-5-21(13-20)32-26(30)22-9-8-18(14-24(22)27)19-10-11-28-25(15-19)31-2/h8-10,13,15-18,20-21,24,29H,11-12,14,19H2,1-7H3;7-9,12-13,15-18,20-21,23,29H,10-11,14,19H2,1-6H3;7-9,12-13,15-18,20-21,23,28H,10-11,14,19H2,1-6H3;5-7,10-15,17,19,27H,8-9H2,1-4H3;4-6,9-11,13-15,18,23H,7-8,12H2,1-3H3;3-5,8-11,13-15,17,23H,6-7,12H2,1-2H3/t2*29-;28-;17-,27+;2*23-/m000100/s1
InChIKeySFVRJOCUPDFWRG-MDBNYGDESA-N
MW2996.59 g/mol
LogP39.56
Rot. Bonds60

About [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate

[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate (PubChem CID 165067664) has the molecular formula C181H197F6N9O24 and a molecular weight of 2996.59 g/mol. Its IUPAC name is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate.

Molecular Properties

Compound Name[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate
PubChem CID165067664
Molecular FormulaC181H197F6N9O24
Molecular Weight2996.59 g/mol
Exact Mass2994.44
IUPAC Name[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate
SMILESCOc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)c(F)c2)ccn1.COc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)c(F)c2)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(F)cn1
InChIInChI=1S/C34H41FN2O4.2C33H39FN2O4.C28H28FNO4.C27H26FNO4.C26H24FNO4/c1-20(2)37(21(3)4)19-26-16-28(22(5)13-30(26)31-17-33(40-7)36-18-32(31)35)34(39)41-27-10-8-9-25(15-27)29(14-23(6)38)24-11-12-24;1-20(2)36(21(3)4)19-26-15-25(12-13-28(26)30-17-32(39-6)35-18-31(30)34)33(38)40-27-9-7-8-24(16-27)29(14-22(5)37)23-10-11-23;1-20(2)36(21(3)4)19-26-16-30(31(34)18-29(26)25-12-13-35-32(17-25)39-6)33(38)40-27-9-7-8-24(15-27)28(14-22(5)37)23-10-11-23;1-16-12-20(24-14-26(33-4)30-15-25(24)29)10-11-23(16)28(32)34-22-7-5-6-21(13-22)27(19-8-9-19)17(2)18(3)31;1-16-11-21(19-9-10-29-25(15-19)32-3)14-24(28)26(16)27(31)33-22-6-4-5-20(13-22)23(12-17(2)30)18-7-8-18;1-16(29)12-23(17-6-7-17)20-4-3-5-21(13-20)32-26(30)22-9-8-18(14-24(22)27)19-10-11-28-25(15-19)31-2/h8-10,13,15-18,20-21,24,29H,11-12,14,19H2,1-7H3;7-9,12-13,15-18,20-21,23,29H,10-11,14,19H2,1-6H3;7-9,12-13,15-18,20-21,23,28H,10-11,14,19H2,1-6H3;5-7,10-15,17,19,27H,8-9H2,1-4H3;4-6,9-11,13-15,18,23H,7-8,12H2,1-3H3;3-5,8-11,13-15,17,23H,6-7,12H2,1-2H3/t2*29-;28-;17-,27+;2*23-/m000100/s1
InChIKeySFVRJOCUPDFWRG-MDBNYGDESA-N
XLogP39.56
TPSA402.66 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds60
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002996.59
LogP ≤ 539.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
3-Cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
CID 155342102
[3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
CID 155342104

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate?
The IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate (CID 165067664) is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate.
What is the SMILES notation for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate?
The canonical SMILES for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate is COc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)c(F)c2)ccn1.COc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)c(F)c2)ccn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(C)=O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)[C@H](C)C(C)=O)c3)c(C)c2)c(F)cn1.
What is the InChIKey of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate?
The InChIKey is SFVRJOCUPDFWRG-MDBNYGDESA-N. The full InChI is InChI=1S/C34H41FN2O4.2C33H39FN2O4.C28H28FNO4.C27H26FNO4.C26H24FNO4/c1-20(2)37(21(3)4)19-26-16-28(22(5)13-30(26)31-17-33(40-7)36-18-32(31)35)34(39)41-27-10-8-9-25(15-27)29(14-23(6)38)24-11-12-24;1-20(2)36(21(3)4)19-26-15-25(12-13-28(26)30-17-32(39-6)35-18-31(30)34)33(38)40-27-9-7-8-24(16-27)29(14-22(5)37)23-10-11-23;1-20(2)36(21(3)4)19-26-16-30(31(34)18-29(26)25-12-13-35-32(17-25)39-6)33(38)40-27-9-7-8-24(15-27)28(14-22(5)37)23-10-11-23;1-16-12-20(24-14-26(33-4)30-15-25(24)29)10-11-23(16)28(32)34-22-7-5-6-21(13-22)27(19-8-9-19)17(2)18(3)31;1-16-11-21(19-9-10-29-25(15-19)32-3)14-24(28)26(16)27(31)33-22-6-4-5-20(13-22)23(12-17(2)30)18-7-8-18;1-16(29)12-23(17-6-7-17)20-4-3-5-21(13-20)32-26(30)22-9-8-18(14-24(22)27)19-10-11-28-25(15-19)31-2/h8-10,13,15-18,20-21,24,29H,11-12,14,19H2,1-7H3;7-9,12-13,15-18,20-21,23,29H,10-11,14,19H2,1-6H3;7-9,12-13,15-18,20-21,23,28H,10-11,14,19H2,1-6H3;5-7,10-15,17,19,27H,8-9H2,1-4H3;4-6,9-11,13-15,18,23H,7-8,12H2,1-3H3;3-5,8-11,13-15,17,23H,6-7,12H2,1-2H3/t2*29-;28-;17-,27+;2*23-/m000100/s1.
What are the key properties of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate?
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate has a molecular weight of 2996.59 g/mol, XLogP of 39.56, 60 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)benzoate;[3-[(1S)-1-cyclopropyl-3-oxobutyl]phenyl] 2-fluoro-4-(2-methoxy-4-pyridinyl)-6-methylbenzoate is sourced from PubChem (CID 165067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).