(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

C168H201Cl3F9N7O28 — CID 158310024

IUPAC(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
SMILESCC(C)c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.CC1(C)CCCC(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)C1.CC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CCC(F)(F)CC1.C[C@@H](Oc1ccc(Cl)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@@H](Oc1cnc(C2CC2)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@H](CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)O.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCCCC2)cc1F
InChIInChI=1S/C26H34FNO4.C25H26ClFN2O4.C25H31FO4.C24H32FNO4.C23H22Cl2FNO4.C23H28F3NO4.C22H28FNO4/c1-15(2)19-9-20(24(29)28-5-3-4-22(28)25(30)31)21(27)10-23(19)32-14-26-11-16-6-17(12-26)8-18(7-16)13-26;1-13(33-16-9-20(26)23(28-12-16)15-6-7-15)17-11-21(27)19(10-18(17)14-4-5-14)24(30)29-8-2-3-22(29)25(31)32;1-14(24(28)29)4-22(27)20-8-19(18-2-3-18)23(9-21(20)26)30-13-25-10-15-5-16(11-25)7-17(6-15)12-25;1-24(2)9-3-5-15(13-24)14-30-21-12-19(25)18(11-17(21)16-7-8-16)22(27)26-10-4-6-20(26)23(28)29;1-12(31-14-6-7-18(24)19(25)9-14)15-11-20(26)17(10-16(15)13-4-5-13)22(28)27-8-2-3-21(27)23(29)30;1-22(6-8-23(25,26)9-7-22)13-31-19-12-17(24)16(11-15(19)14-4-5-14)20(28)27-10-2-3-18(27)21(29)30;23-18-12-20(28-13-14-5-2-1-3-6-14)16(15-8-9-15)11-17(18)21(25)24-10-4-7-19(24)22(26)27/h9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);9-15,22H,2-8H2,1H3,(H,31,32);8-9,14-18H,2-7,10-13H2,1H3,(H,28,29);11-12,15-16,20H,3-10,13-14H2,1-2H3,(H,28,29);6-7,9-13,21H,2-5,8H2,1H3,(H,29,30);11-12,14,18H,2-10,13H2,1H3,(H,29,30);11-12,14-15,19H,1-10,13H2,(H,26,27)/t16?,17?,18?,22-,26?;13-,22+;14-,15?,16?,17?,25?;15?,20-;12-,21+;18-;19-/m0110100/s1
InChIKeyGNOIRNIWBKUPSC-GVLFTJBSSA-N
MW3043.82 g/mol
LogP36.45
Rot. Bonds45

About (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

(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 (PubChem CID 158310024) has the molecular formula C168H201Cl3F9N7O28 and a molecular weight of 3043.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158310024
Molecular FormulaC168H201Cl3F9N7O28
Molecular Weight3043.82 g/mol
Exact Mass3040.34
IUPAC Name(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
SMILESCC(C)c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.CC1(C)CCCC(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)C1.CC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CCC(F)(F)CC1.C[C@@H](Oc1ccc(Cl)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@@H](Oc1cnc(C2CC2)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@H](CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)O.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCCCC2)cc1F
InChIInChI=1S/C26H34FNO4.C25H26ClFN2O4.C25H31FO4.C24H32FNO4.C23H22Cl2FNO4.C23H28F3NO4.C22H28FNO4/c1-15(2)19-9-20(24(29)28-5-3-4-22(28)25(30)31)21(27)10-23(19)32-14-26-11-16-6-17(12-26)8-18(7-16)13-26;1-13(33-16-9-20(26)23(28-12-16)15-6-7-15)17-11-21(27)19(10-18(17)14-4-5-14)24(30)29-8-2-3-22(29)25(31)32;1-14(24(28)29)4-22(27)20-8-19(18-2-3-18)23(9-21(20)26)30-13-25-10-15-5-16(11-25)7-17(6-15)12-25;1-24(2)9-3-5-15(13-24)14-30-21-12-19(25)18(11-17(21)16-7-8-16)22(27)26-10-4-6-20(26)23(28)29;1-12(31-14-6-7-18(24)19(25)9-14)15-11-20(26)17(10-16(15)13-4-5-13)22(28)27-8-2-3-21(27)23(29)30;1-22(6-8-23(25,26)9-7-22)13-31-19-12-17(24)16(11-15(19)14-4-5-14)20(28)27-10-2-3-18(27)21(29)30;23-18-12-20(28-13-14-5-2-1-3-6-14)16(15-8-9-15)11-17(18)21(25)24-10-4-7-19(24)22(26)27/h9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);9-15,22H,2-8H2,1H3,(H,31,32);8-9,14-18H,2-7,10-13H2,1H3,(H,28,29);11-12,15-16,20H,3-10,13-14H2,1-2H3,(H,28,29);6-7,9-13,21H,2-5,8H2,1H3,(H,29,30);11-12,14,18H,2-10,13H2,1H3,(H,29,30);11-12,14-15,19H,1-10,13H2,(H,26,27)/t16?,17?,18?,22-,26?;13-,22+;14-,15?,16?,17?,25?;15?,20-;12-,21+;18-;19-/m0110100/s1
InChIKeyGNOIRNIWBKUPSC-GVLFTJBSSA-N
XLogP36.45
TPSA477.53 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds45
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003043.82
LogP ≤ 536.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.CC1(C)CCCC(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)C1.CC1(COc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)CCC(F)(F)CC1.C[C@@H](Oc1ccc(Cl)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@@H](Oc1cnc(C2CC2)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@H](CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C(=O)O.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCCCC2)cc1F.
What is the InChIKey of (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?
The InChIKey is GNOIRNIWBKUPSC-GVLFTJBSSA-N. The full InChI is InChI=1S/C26H34FNO4.C25H26ClFN2O4.C25H31FO4.C24H32FNO4.C23H22Cl2FNO4.C23H28F3NO4.C22H28FNO4/c1-15(2)19-9-20(24(29)28-5-3-4-22(28)25(30)31)21(27)10-23(19)32-14-26-11-16-6-17(12-26)8-18(7-16)13-26;1-13(33-16-9-20(26)23(28-12-16)15-6-7-15)17-11-21(27)19(10-18(17)14-4-5-14)24(30)29-8-2-3-22(29)25(31)32;1-14(24(28)29)4-22(27)20-8-19(18-2-3-18)23(9-21(20)26)30-13-25-10-15-5-16(11-25)7-17(6-15)12-25;1-24(2)9-3-5-15(13-24)14-30-21-12-19(25)18(11-17(21)16-7-8-16)22(27)26-10-4-6-20(26)23(28)29;1-12(31-14-6-7-18(24)19(25)9-14)15-11-20(26)17(10-16(15)13-4-5-13)22(28)27-8-2-3-21(27)23(29)30;1-22(6-8-23(25,26)9-7-22)13-31-19-12-17(24)16(11-15(19)14-4-5-14)20(28)27-10-2-3-18(27)21(29)30;23-18-12-20(28-13-14-5-2-1-3-6-14)16(15-8-9-15)11-17(18)21(25)24-10-4-7-19(24)22(26)27/h9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);9-15,22H,2-8H2,1H3,(H,31,32);8-9,14-18H,2-7,10-13H2,1H3,(H,28,29);11-12,15-16,20H,3-10,13-14H2,1-2H3,(H,28,29);6-7,9-13,21H,2-5,8H2,1H3,(H,29,30);11-12,14,18H,2-10,13H2,1H3,(H,29,30);11-12,14-15,19H,1-10,13H2,(H,26,27)/t16?,17?,18?,22-,26?;13-,22+;14-,15?,16?,17?,25?;15?,20-;12-,21+;18-;19-/m0110100/s1.
What are the key properties of (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?
(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 has a molecular weight of 3043.82 g/mol, XLogP of 36.45, 45 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158310024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).