(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C130H138Cl4F13N9O23 — CID 158425310

IUPAC(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C29H31ClF4N2O4.C27H33F2NO4.C27H32FNO4.C26H25ClFN3O6.C21H17Cl2F5N2O5/c30-20-5-6-23(29(32,33)34)19(12-20)15-35-10-7-17(8-11-35)16-40-26-14-24(31)22(13-21(26)18-3-4-18)27(37)36-9-1-2-25(36)28(38)39;1-14-21(28)8-23(26(32)33)30(14)25(31)20-7-19(18-2-3-18)24(9-22(20)29)34-13-27-10-15-4-16(11-27)6-17(5-15)12-27;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h5-6,12-14,17-18,25H,1-4,7-11,15-16H2,(H,38,39);7,9,14-18,21,23H,2-6,8,10-13H2,1H3,(H,32,33);8-9,14-19,24H,1-7,10-13H2,(H,31,32);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);4-7,16,20H,1-3,8-9H2,(H,32,33)/t25-;14-,15?,16?,17?,21+,23-,27?;14?,15?,16?,18?,19?,24-,27?;21-;16-/m00000/s1
InChIKeyHAZAPJDFPCMCDD-CMVXLESFSA-N
MW2583.36 g/mol
LogP26.95
Rot. Bonds37

About (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 158425310) has the molecular formula C130H138Cl4F13N9O23 and a molecular weight of 2583.36 g/mol. Its IUPAC name is (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID158425310
Molecular FormulaC130H138Cl4F13N9O23
Molecular Weight2583.36 g/mol
Exact Mass2579.85
IUPAC Name(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C29H31ClF4N2O4.C27H33F2NO4.C27H32FNO4.C26H25ClFN3O6.C21H17Cl2F5N2O5/c30-20-5-6-23(29(32,33)34)19(12-20)15-35-10-7-17(8-11-35)16-40-26-14-24(31)22(13-21(26)18-3-4-18)27(37)36-9-1-2-25(36)28(38)39;1-14-21(28)8-23(26(32)33)30(14)25(31)20-7-19(18-2-3-18)24(9-22(20)29)34-13-27-10-15-4-16(11-27)6-17(5-15)12-27;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h5-6,12-14,17-18,25H,1-4,7-11,15-16H2,(H,38,39);7,9,14-18,21,23H,2-6,8,10-13H2,1H3,(H,32,33);8-9,14-19,24H,1-7,10-13H2,(H,31,32);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);4-7,16,20H,1-3,8-9H2,(H,32,33)/t25-;14-,15?,16?,17?,21+,23-,27?;14?,15?,16?,18?,19?,24-,27?;21-;16-/m00000/s1
InChIKeyHAZAPJDFPCMCDD-CMVXLESFSA-N
XLogP26.95
TPSA403.80 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002583.36
LogP ≤ 526.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[2-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]ethoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 157054417
CID 157114010
CID 157114010
(2S)-1-[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(6S)-5-[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 157185641
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid;(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid;(2S)-1-[4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylamino]-3-methylbutanoic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxamide;(2S)-1-[5-cyclopropyl-4-[[5-cyclopropyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 157190512
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoic acid;(2S)-1-[4-[(1R)-1-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxy]ethyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(cyclohexylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[(1R)-1-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 157310101
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylbutanoic acid;(2S)-2-[[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]amino]-3-methylpentanoic acid;(2S)-1-[4-[[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxamide;(2S)-2-[[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]-methylamino]-3-methylbutanoic acid;(2S)-1-[4-[[3-chloro-5-(trifluoromethoxy)phenoxy]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxamide;(2S)-1-[5-cyclopropyl-4-[[5-cyclopropyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 157376083
2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dihydropyrazole-3-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(3S)-1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[5-cyclopropyl-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 157559853
CID 157722528
CID 157722528
(2S)-1-[4-[[(3S)-1-benzhydrylpyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[(3S)-1-[(3-chloro-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[(3R)-1-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-methylpyrrolidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(4S,5R)-3-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5R)-3-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
CID 157762460
CID 158025173
CID 158025173
(2S)-1-[5-chloro-4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S)-1-[4-[[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]oxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[5-cyclopropyl-6-(2-methylpropoxy)-3-pyridinyl]oxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 158242175
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-propan-2-ylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(1R)-1-[(5-chloro-6-cyclopropyl-3-pyridinyl)oxy]ethyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(cyclohexylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[(1R)-1-(3,4-dichlorophenoxy)ethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 158310024

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 158425310) is (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is COc1ncccc1-c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1Oc1cnc(OC(C)C)c(Cl)c1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(Cl)c(COc2cnc(OCC(F)(F)C(F)F)c(Cl)c2)cc1F.
What is the InChIKey of (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HAZAPJDFPCMCDD-CMVXLESFSA-N. The full InChI is InChI=1S/C29H31ClF4N2O4.C27H33F2NO4.C27H32FNO4.C26H25ClFN3O6.C21H17Cl2F5N2O5/c30-20-5-6-23(29(32,33)34)19(12-20)15-35-10-7-17(8-11-35)16-40-26-14-24(31)22(13-21(26)18-3-4-18)27(37)36-9-1-2-25(36)28(38)39;1-14-21(28)8-23(26(32)33)30(14)25(31)20-7-19(18-2-3-18)24(9-22(20)29)34-13-27-10-15-4-16(11-27)6-17(5-15)12-27;28-22-9-23(33-13-27-10-14-3-15(11-27)5-16(4-14)12-27)20(17-1-2-17)8-21(22)25(30)29-19-6-18(7-19)24(29)26(31)32;1-14(2)36-24-19(27)10-15(13-30-24)37-22-12-20(28)18(25(32)31-9-5-7-21(31)26(33)34)11-17(22)16-6-4-8-29-23(16)35-3;22-13-6-12(18(31)30-3-1-2-16(30)19(32)33)15(24)4-10(13)8-34-11-5-14(23)17(29-7-11)35-9-21(27,28)20(25)26/h5-6,12-14,17-18,25H,1-4,7-11,15-16H2,(H,38,39);7,9,14-18,21,23H,2-6,8,10-13H2,1H3,(H,32,33);8-9,14-19,24H,1-7,10-13H2,(H,31,32);4,6,8,10-14,21H,5,7,9H2,1-3H3,(H,33,34);4-7,16,20H,1-3,8-9H2,(H,32,33)/t25-;14-,15?,16?,17?,21+,23-,27?;14?,15?,16?,18?,19?,24-,27?;21-;16-/m00000/s1.
What are the key properties of (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2583.36 g/mol, XLogP of 26.95, 37 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;(2S,4R,5S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoro-5-methylpyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[[5-chloro-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]oxymethyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)oxy]-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158425310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).