(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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid

C203H231Cl5F15N11O34 — CID 157114010

IUPAC(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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]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.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.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(OC(F)(F)F)c2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OC2C3CC4CC2CC(F)(C4)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCCCC2)cc1F
InChIInChI=1S/C30H31ClF4N2O5.C28H29ClF4N2O5.C26H34FNO4.C25H26ClFN2O4.C25H29F2NO4.C24H32FNO4.C23H22Cl2FNO4.C22H28FNO4/c31-18-9-21(13-23(10-18)42-30(33,34)35)41-22-11-19-5-6-20(12-22)37(19)15-17-8-26(32)25(14-24(17)16-3-4-16)28(38)36-7-1-2-27(36)29(39)40;29-18-11-20(13-21(12-18)40-28(31,32)33)39-19-5-8-34(9-6-19)15-17-10-24(30)23(14-22(17)16-3-4-16)26(36)35-7-1-2-25(35)27(37)38;1-15(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;26-19-9-21(32-22-15-6-13-7-16(22)12-25(27,10-13)11-15)17(14-3-4-14)8-18(19)23(29)28-5-1-2-20(28)24(30)31;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;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/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40);10-14,16,19,25H,1-9,15H2,(H,37,38);9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);9-15,22H,2-8H2,1H3,(H,31,32);8-9,13-16,20,22H,1-7,10-12H2,(H,30,31);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);11-12,14-15,19H,1-10,13H2,(H,26,27)/t19-,20+,22?,27-;25-;16?,17?,18?,22-,26?;13-,22+;13?,15?,16?,20-,22?,25?;15?,20-;12-,21+;19-/m00010010/s1
InChIKeyAHEGUVDFGGVOSS-HUFFVJMRSA-N
MW3831.36 g/mol
LogP43.06
Rot. Bonds52

About (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic 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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 157114010) has the molecular formula C203H231Cl5F15N11O34 and a molecular weight of 3831.36 g/mol. Its IUPAC name is (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID157114010
Molecular FormulaC203H231Cl5F15N11O34
Molecular Weight3831.36 g/mol
Exact Mass3826.49
IUPAC Name(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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]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.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.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(OC(F)(F)F)c2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OC2C3CC4CC2CC(F)(C4)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCCCC2)cc1F
InChIInChI=1S/C30H31ClF4N2O5.C28H29ClF4N2O5.C26H34FNO4.C25H26ClFN2O4.C25H29F2NO4.C24H32FNO4.C23H22Cl2FNO4.C22H28FNO4/c31-18-9-21(13-23(10-18)42-30(33,34)35)41-22-11-19-5-6-20(12-22)37(19)15-17-8-26(32)25(14-24(17)16-3-4-16)28(38)36-7-1-2-27(36)29(39)40;29-18-11-20(13-21(12-18)40-28(31,32)33)39-19-5-8-34(9-6-19)15-17-10-24(30)23(14-22(17)16-3-4-16)26(36)35-7-1-2-25(35)27(37)38;1-15(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;26-19-9-21(32-22-15-6-13-7-16(22)12-25(27,10-13)11-15)17(14-3-4-14)8-18(19)23(29)28-5-1-2-20(28)24(30)31;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;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/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40);10-14,16,19,25H,1-9,15H2,(H,37,38);9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);9-15,22H,2-8H2,1H3,(H,31,32);8-9,13-16,20,22H,1-7,10-12H2,(H,30,31);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);11-12,14-15,19H,1-10,13H2,(H,26,27)/t19-,20+,22?,27-;25-;16?,17?,18?,22-,26?;13-,22+;13?,15?,16?,20-,22?,25?;15?,20-;12-,21+;19-/m00010010/s1
InChIKeyAHEGUVDFGGVOSS-HUFFVJMRSA-N
XLogP43.06
TPSA572.55 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds52
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003831.36
LogP ≤ 543.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid (CID 157114010) is (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]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.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.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(CN2[C@@H]3CC[C@H]2CC(Oc2cc(Cl)cc(OC(F)(F)F)c2)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OC2C3CC4CC2CC(F)(C4)C3)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCCCC2)cc1F.
What is the InChIKey of (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AHEGUVDFGGVOSS-HUFFVJMRSA-N. The full InChI is InChI=1S/C30H31ClF4N2O5.C28H29ClF4N2O5.C26H34FNO4.C25H26ClFN2O4.C25H29F2NO4.C24H32FNO4.C23H22Cl2FNO4.C22H28FNO4/c31-18-9-21(13-23(10-18)42-30(33,34)35)41-22-11-19-5-6-20(12-22)37(19)15-17-8-26(32)25(14-24(17)16-3-4-16)28(38)36-7-1-2-27(36)29(39)40;29-18-11-20(13-21(12-18)40-28(31,32)33)39-19-5-8-34(9-6-19)15-17-10-24(30)23(14-22(17)16-3-4-16)26(36)35-7-1-2-25(35)27(37)38;1-15(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;26-19-9-21(32-22-15-6-13-7-16(22)12-25(27,10-13)11-15)17(14-3-4-14)8-18(19)23(29)28-5-1-2-20(28)24(30)31;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;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/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40);10-14,16,19,25H,1-9,15H2,(H,37,38);9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);9-15,22H,2-8H2,1H3,(H,31,32);8-9,13-16,20,22H,1-7,10-12H2,(H,30,31);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);11-12,14-15,19H,1-10,13H2,(H,26,27)/t19-,20+,22?,27-;25-;16?,17?,18?,22-,26?;13-,22+;13?,15?,16?,20-,22?,25?;15?,20-;12-,21+;19-/m00010010/s1.
What are the key properties of (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic 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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 3831.36 g/mol, XLogP of 43.06, 52 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[[(1R,5S)-3-[3-chloro-5-(trifluoromethoxy)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[[4-[3-chloro-5-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-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-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(5-fluoro-2-adamantyl)oxy]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157114010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).