(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

C157H168Cl7F13N12O27 — CID 158242175

IUPAC(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
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)cc1C1CC1.CC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)cc1Cl.CC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.Cc1cc(Cl)c(F)c(CN2CCC(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F
InChIInChI=1S/C29H32Cl2F2N2O4.C29H32ClF3N2O4.C27H26ClF5N2O4.C27H31FN2O5.C24H26ClFN2O5.C21H21Cl2FN2O5/c1-16(19-8-20(30)10-21(31)9-19)34-6-4-17(5-7-34)15-39-27-13-25(33)24(12-23(27)18-2-3-18)28(36)35-14-22(32)11-26(35)29(37)38;1-16-8-19(27(33)23(30)9-16)13-34-6-4-17(5-7-34)15-39-26-12-24(32)22(11-21(26)18-2-3-18)28(36)35-14-20(31)10-25(35)29(37)38;28-17-6-5-16(20(8-17)27(31,32)33)11-34-12-26(30,13-34)14-39-23-10-21(29)19(9-18(23)15-3-4-15)24(36)35-7-1-2-22(35)25(37)38;1-15(2)14-34-25-20(17-7-8-17)10-18(13-29-25)35-24-12-22(28)21(11-19(24)16-5-6-16)26(31)30-9-3-4-23(30)27(32)33;1-13(2)12-32-22-18(25)8-15(11-27-22)33-21-10-19(26)17(9-16(21)14-5-6-14)23(29)28-7-3-4-20(28)24(30)31;1-11(2)10-30-19-15(23)6-12(9-25-19)31-18-8-16(24)13(7-14(18)22)20(27)26-5-3-4-17(26)21(28)29/h8-10,12-13,16-18,22,26H,2-7,11,14-15H2,1H3,(H,37,38);8-9,11-12,17-18,20,25H,2-7,10,13-15H2,1H3,(H,37,38);5-6,8-10,15,22H,1-4,7,11-14H2,(H,37,38);10-13,15-17,23H,3-9,14H2,1-2H3,(H,32,33);8-11,13-14,20H,3-7,12H2,1-2H3,(H,30,31);6-9,11,17H,3-5,10H2,1-2H3,(H,28,29)/t16-,22+,26-;20-,25+;22-;23-;20-;17-/m010000/s1
InChIKeyGFRFQQPDGOTLGA-XIYRRIATSA-N
MW3150.27 g/mol
LogP33.70
Rot. Bonds48

About (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

(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 (PubChem CID 158242175) has the molecular formula C157H168Cl7F13N12O27 and a molecular weight of 3150.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158242175
Molecular FormulaC157H168Cl7F13N12O27
Molecular Weight3150.27 g/mol
Exact Mass3144.98
IUPAC Name(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
SMILESCC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)cc1C1CC1.CC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)cc1Cl.CC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.Cc1cc(Cl)c(F)c(CN2CCC(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F
InChIInChI=1S/C29H32Cl2F2N2O4.C29H32ClF3N2O4.C27H26ClF5N2O4.C27H31FN2O5.C24H26ClFN2O5.C21H21Cl2FN2O5/c1-16(19-8-20(30)10-21(31)9-19)34-6-4-17(5-7-34)15-39-27-13-25(33)24(12-23(27)18-2-3-18)28(36)35-14-22(32)11-26(35)29(37)38;1-16-8-19(27(33)23(30)9-16)13-34-6-4-17(5-7-34)15-39-26-12-24(32)22(11-21(26)18-2-3-18)28(36)35-14-20(31)10-25(35)29(37)38;28-17-6-5-16(20(8-17)27(31,32)33)11-34-12-26(30,13-34)14-39-23-10-21(29)19(9-18(23)15-3-4-15)24(36)35-7-1-2-22(35)25(37)38;1-15(2)14-34-25-20(17-7-8-17)10-18(13-29-25)35-24-12-22(28)21(11-19(24)16-5-6-16)26(31)30-9-3-4-23(30)27(32)33;1-13(2)12-32-22-18(25)8-15(11-27-22)33-21-10-19(26)17(9-16(21)14-5-6-14)23(29)28-7-3-4-20(28)24(30)31;1-11(2)10-30-19-15(23)6-12(9-25-19)31-18-8-16(24)13(7-14(18)22)20(27)26-5-3-4-17(26)21(28)29/h8-10,12-13,16-18,22,26H,2-7,11,14-15H2,1H3,(H,37,38);8-9,11-12,17-18,20,25H,2-7,10,13-15H2,1H3,(H,37,38);5-6,8-10,15,22H,1-4,7,11-14H2,(H,37,38);10-13,15-17,23H,3-9,14H2,1-2H3,(H,32,33);8-11,13-14,20H,3-7,12H2,1-2H3,(H,30,31);6-9,11,17H,3-5,10H2,1-2H3,(H,28,29)/t16-,22+,26-;20-,25+;22-;23-;20-;17-/m010000/s1
InChIKeyGFRFQQPDGOTLGA-XIYRRIATSA-N
XLogP33.70
TPSA477.12 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003150.27
LogP ≤ 533.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)cc1C1CC1.CC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2C2CC2)cc1Cl.CC(C)COc1ncc(Oc2cc(F)c(C(=O)N3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.Cc1cc(Cl)c(F)c(CN2CCC(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2(F)CN(Cc3ccc(Cl)cc3C(F)(F)F)C2)cc1F.
What is the InChIKey of (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?
The InChIKey is GFRFQQPDGOTLGA-XIYRRIATSA-N. The full InChI is InChI=1S/C29H32Cl2F2N2O4.C29H32ClF3N2O4.C27H26ClF5N2O4.C27H31FN2O5.C24H26ClFN2O5.C21H21Cl2FN2O5/c1-16(19-8-20(30)10-21(31)9-19)34-6-4-17(5-7-34)15-39-27-13-25(33)24(12-23(27)18-2-3-18)28(36)35-14-22(32)11-26(35)29(37)38;1-16-8-19(27(33)23(30)9-16)13-34-6-4-17(5-7-34)15-39-26-12-24(32)22(11-21(26)18-2-3-18)28(36)35-14-20(31)10-25(35)29(37)38;28-17-6-5-16(20(8-17)27(31,32)33)11-34-12-26(30,13-34)14-39-23-10-21(29)19(9-18(23)15-3-4-15)24(36)35-7-1-2-22(35)25(37)38;1-15(2)14-34-25-20(17-7-8-17)10-18(13-29-25)35-24-12-22(28)21(11-19(24)16-5-6-16)26(31)30-9-3-4-23(30)27(32)33;1-13(2)12-32-22-18(25)8-15(11-27-22)33-21-10-19(26)17(9-16(21)14-5-6-14)23(29)28-7-3-4-20(28)24(30)31;1-11(2)10-30-19-15(23)6-12(9-25-19)31-18-8-16(24)13(7-14(18)22)20(27)26-5-3-4-17(26)21(28)29/h8-10,12-13,16-18,22,26H,2-7,11,14-15H2,1H3,(H,37,38);8-9,11-12,17-18,20,25H,2-7,10,13-15H2,1H3,(H,37,38);5-6,8-10,15,22H,1-4,7,11-14H2,(H,37,38);10-13,15-17,23H,3-9,14H2,1-2H3,(H,32,33);8-11,13-14,20H,3-7,12H2,1-2H3,(H,30,31);6-9,11,17H,3-5,10H2,1-2H3,(H,28,29)/t16-,22+,26-;20-,25+;22-;23-;20-;17-/m010000/s1.
What are the key properties of (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?
(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 has a molecular weight of 3150.27 g/mol, XLogP of 33.70, 48 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158242175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).