(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

C108H110Cl6F10N10O18 — CID 157185641

About (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

(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 (PubChem CID 157185641) has the molecular formula C108H110Cl6F10N10O18 and a molecular weight of 2238.82 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157185641
• Molecular Formula: C108H110Cl6F10N10O18
• Molecular Weight: 2238.82 g/mol
• Exact Mass: 2234.60
• IUPAC Name: (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
• SMILES: CCOc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.O=C(O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3noc(-c4ccccc4Cl)n3)CC2)cc1F
• InChI: InChI=1S/C31H32ClF5N2O4.C30H31ClF2N4O5.C28H30Cl2F2N2O4.C19H17Cl2FN2O5/c32-23-4-3-20(31(35,36)37)11-19(23)15-38-9-7-30(34,8-10-38)17-43-26-13-24(33)22(12-21(26)18-1-2-18)27(40)39-16-29(5-6-29)14-25(39)28(41)42;31-23-4-2-1-3-20(23)28-34-27(35-42-28)15-36-9-7-17(8-10-36)16-41-26-13-24(33)22(12-21(26)18-5-6-18)29(38)37-14-19(32)11-25(37)30(39)40;29-22-2-1-3-23(30)21(22)14-33-8-6-16(7-9-33)15-38-26-12-24(32)20(11-19(26)17-4-5-17)27(35)34-13-18(31)10-25(34)28(36)37;1-2-28-17-13(21)6-10(9-23-17)29-16-8-14(22)11(7-12(16)20)18(25)24-5-3-4-15(24)19(26)27/h3-4,11-13,18,25H,1-2,5-10,14-17H2,(H,41,42);1-4,12-13,17-19,25H,5-11,14-16H2,(H,39,40);1-3,11-12,16-18,25H,4-10,13-15H2,(H,36,37);6-9,15H,2-5H2,1H3,(H,26,27)/t25-;19-,25+;18-,25+;15-/m0110/s1
• InChIKey: APBYCPLSWIDGON-APRLSMCQSA-N
• XLogP: 22.52
• TPSA: 338.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2238.82
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCOc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.O=C(O)[C@@H]1CC2(CC2)CN1C(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3noc(-c4ccccc4Cl)n3)CC2)cc1F.

What is the InChIKey of (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?

The InChIKey is APBYCPLSWIDGON-APRLSMCQSA-N. The full InChI is InChI=1S/C31H32ClF5N2O4.C30H31ClF2N4O5.C28H30Cl2F2N2O4.C19H17Cl2FN2O5/c32-23-4-3-20(31(35,36)37)11-19(23)15-38-9-7-30(34,8-10-38)17-43-26-13-24(33)22(12-21(26)18-1-2-18)27(40)39-16-29(5-6-29)14-25(39)28(41)42;31-23-4-2-1-3-20(23)28-34-27(35-42-28)15-36-9-7-17(8-10-36)16-41-26-13-24(33)22(12-21(26)18-5-6-18)29(38)37-14-19(32)11-25(37)30(39)40;29-22-2-1-3-23(30)21(22)14-33-8-6-16(7-9-33)15-38-26-12-24(32)20(11-19(26)17-4-5-17)27(35)34-13-18(31)10-25(34)28(36)37;1-2-28-17-13(21)6-10(9-23-17)29-16-8-14(22)11(7-12(16)20)18(25)24-5-3-4-15(24)19(26)27/h3-4,11-13,18,25H,1-2,5-10,14-17H2,(H,41,42);1-4,12-13,17-19,25H,5-11,14-16H2,(H,39,40);1-3,11-12,16-18,25H,4-10,13-15H2,(H,36,37);6-9,15H,2-5H2,1H3,(H,26,27)/t25-;19-,25+;18-,25+;15-/m0110/s1.

What are the key properties of (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?

(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 has a molecular weight of 2238.82 g/mol, XLogP of 22.52, 31 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157185641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).