(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-propan-2-ylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(1R)-1-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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

C153H174Cl4F10N8O25 — CID 159738251

IUPAC(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-propan-2-ylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(1R)-1-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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(C2CC2)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@@H](Oc1cnc(Cl)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(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
InChIInChI=1S/C30H31ClF4N2O5.C26H27ClFNO4.C26H34FNO4.C25H29F2NO4.C24H32FNO4.C22H21Cl2FN2O4/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;1-14(33-17-8-9-18(15-4-5-15)22(27)11-17)19-13-23(28)21(12-20(19)16-6-7-16)25(30)29-10-2-3-24(29)26(31)32;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;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;1-11(31-13-7-17(23)20(24)26-10-13)14-9-18(25)16(8-15(14)12-4-5-12)21(28)27-6-2-3-19(27)22(29)30/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40);8-9,11-16,24H,2-7,10H2,1H3,(H,31,32);9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);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);7-12,19H,2-6H2,1H3,(H,29,30)/t19-,20+,22?,27-;14-,24+;16?,17?,18?,22-,26?;13?,15?,16?,20-,22?,25?;15?,20-;11-,19+/m010001/s1
InChIKeyNCCOCDIHISUJGE-ACDIKYICSA-N
MW2856.90 g/mol
LogP32.72
Rot. Bonds38

About (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-propan-2-ylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(1R)-1-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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 159738251) has the molecular formula C153H174Cl4F10N8O25 and a molecular weight of 2856.90 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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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 CID159738251
Molecular FormulaC153H174Cl4F10N8O25
Molecular Weight2856.90 g/mol
Exact Mass2853.12
IUPAC Name(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-propan-2-ylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(1R)-1-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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(C2CC2)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@@H](Oc1cnc(Cl)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(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
InChIInChI=1S/C30H31ClF4N2O5.C26H27ClFNO4.C26H34FNO4.C25H29F2NO4.C24H32FNO4.C22H21Cl2FN2O4/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;1-14(33-17-8-9-18(15-4-5-15)22(27)11-17)19-13-23(28)21(12-20(19)16-6-7-16)25(30)29-10-2-3-24(29)26(31)32;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;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;1-11(31-13-7-17(23)20(24)26-10-13)14-9-18(25)16(8-15(14)12-4-5-12)21(28)27-6-2-3-19(27)22(29)30/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40);8-9,11-16,24H,2-7,10H2,1H3,(H,31,32);9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);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);7-12,19H,2-6H2,1H3,(H,29,30)/t19-,20+,22?,27-;14-,24+;16?,17?,18?,22-,26?;13?,15?,16?,20-,22?,25?;15?,20-;11-,19+/m010001/s1
InChIKeyNCCOCDIHISUJGE-ACDIKYICSA-N
XLogP32.72
TPSA426.40 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002856.90
LogP ≤ 532.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-propan-2-ylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(1R)-1-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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 159738251) is (2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-propan-2-ylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[(1R)-1-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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(C2CC2)c(Cl)c1)c1cc(F)c(C(=O)N2CCC[C@H]2C(=O)O)cc1C1CC1.C[C@@H](Oc1cnc(Cl)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(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.
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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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 NCCOCDIHISUJGE-ACDIKYICSA-N. The full InChI is InChI=1S/C30H31ClF4N2O5.C26H27ClFNO4.C26H34FNO4.C25H29F2NO4.C24H32FNO4.C22H21Cl2FN2O4/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;1-14(33-17-8-9-18(15-4-5-15)22(27)11-17)19-13-23(28)21(12-20(19)16-6-7-16)25(30)29-10-2-3-24(29)26(31)32;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;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;1-11(31-13-7-17(23)20(24)26-10-13)14-9-18(25)16(8-15(14)12-4-5-12)21(28)27-6-2-3-19(27)22(29)30/h8-10,13-14,16,19-20,22,27H,1-7,11-12,15H2,(H,39,40);8-9,11-16,24H,2-7,10H2,1H3,(H,31,32);9-10,15-18,22H,3-8,11-14H2,1-2H3,(H,30,31);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);7-12,19H,2-6H2,1H3,(H,29,30)/t19-,20+,22?,27-;14-,24+;16?,17?,18?,22-,26?;13?,15?,16?,20-,22?,25?;15?,20-;11-,19+/m010001/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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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 2856.90 g/mol, XLogP of 32.72, 38 rotatable bonds, 6 hydrogen bond donors, and 21 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-(3-chloro-4-cyclopropylphenoxy)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-[5-cyclopropyl-4-[(1R)-1-[(5,6-dichloro-3-pyridinyl)oxy]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 159738251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).