(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C154H203F17N14O10S2 — CID 91071705

IUPAC(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)N1C[C@H](Cc2ccc(F)cc2)[C@@H](CN2CCC(CCC(F)(F)c3ccccn3)CC2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)nc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cccs3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1
InChIInChI=1S/C32H40F5N3O2.C32H42F5N3O2.C31H42F3N3O2.C30H40F2N2O2S.C29H39F2N3O2S/c1-21-3-2-4-24(15-21)27-20-40(28(30(41)42)16-23-5-6-23)19-25(27)18-39-13-10-22(11-14-39)9-12-31(33,34)26-7-8-29(38-17-26)32(35,36)37;1-21-6-5-7-23(16-21)26-20-40(28(29(41)42)30(2,3)4)19-24(26)18-39-14-11-22(12-15-39)10-13-31(33,34)27-9-8-25(17-38-27)32(35,36)37;1-30(2,3)28(29(38)39)37-20-24(18-23-7-9-26(32)10-8-23)25(21-37)19-36-16-12-22(13-17-36)11-14-31(33,34)27-6-4-5-15-35-27;1-21-4-2-5-24(16-21)26-20-34(27(29(35)36)17-23-7-8-23)19-25(26)18-33-13-10-22(11-14-33)9-12-30(31,32)28-6-3-15-37-28;1-20-3-2-4-23(15-20)25-19-34(26(27(35)36)16-22-5-6-22)18-24(25)17-33-12-8-21(9-13-33)7-10-29(30,31)28-32-11-14-37-28/h2-4,7-8,15,17,22-23,25,27-28H,5-6,9-14,16,18-20H2,1H3,(H,41,42);5-9,16-17,22,24,26,28H,10-15,18-20H2,1-4H3,(H,41,42);4-10,15,22,24-25,28H,11-14,16-21H2,1-3H3,(H,38,39);2-6,15-16,22-23,25-27H,7-14,17-20H2,1H3,(H,35,36);2-4,11,14-15,21-22,24-26H,5-10,12-13,16-19H2,1H3,(H,35,36)/t25-,27+,28+;24-,26+,28-;24-,25-,28-;25-,26+,27+;24-,25+,26+/m00000/s1
InChIKeyNWSLXYGPORJGDR-AOVDNUHDSA-N
MW2797.51 g/mol
LogP32.88
Rot. Bonds52

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 91071705) has the molecular formula C154H203F17N14O10S2 and a molecular weight of 2797.51 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID91071705
Molecular FormulaC154H203F17N14O10S2
Molecular Weight2797.51 g/mol
Exact Mass2795.50
IUPAC Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)N1C[C@H](Cc2ccc(F)cc2)[C@@H](CN2CCC(CCC(F)(F)c3ccccn3)CC2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)nc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cccs3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1
InChIInChI=1S/C32H40F5N3O2.C32H42F5N3O2.C31H42F3N3O2.C30H40F2N2O2S.C29H39F2N3O2S/c1-21-3-2-4-24(15-21)27-20-40(28(30(41)42)16-23-5-6-23)19-25(27)18-39-13-10-22(11-14-39)9-12-31(33,34)26-7-8-29(38-17-26)32(35,36)37;1-21-6-5-7-23(16-21)26-20-40(28(29(41)42)30(2,3)4)19-24(26)18-39-14-11-22(12-15-39)10-13-31(33,34)27-9-8-25(17-38-27)32(35,36)37;1-30(2,3)28(29(38)39)37-20-24(18-23-7-9-26(32)10-8-23)25(21-37)19-36-16-12-22(13-17-36)11-14-31(33,34)27-6-4-5-15-35-27;1-21-4-2-5-24(16-21)26-20-34(27(29(35)36)17-23-7-8-23)19-25(26)18-33-13-10-22(11-14-33)9-12-30(31,32)28-6-3-15-37-28;1-20-3-2-4-23(15-20)25-19-34(26(27(35)36)16-22-5-6-22)18-24(25)17-33-12-8-21(9-13-33)7-10-29(30,31)28-32-11-14-37-28/h2-4,7-8,15,17,22-23,25,27-28H,5-6,9-14,16,18-20H2,1H3,(H,41,42);5-9,16-17,22,24,26,28H,10-15,18-20H2,1-4H3,(H,41,42);4-10,15,22,24-25,28H,11-14,16-21H2,1-3H3,(H,38,39);2-6,15-16,22-23,25-27H,7-14,17-20H2,1H3,(H,35,36);2-4,11,14-15,21-22,24-26H,5-10,12-13,16-19H2,1H3,(H,35,36)/t25-,27+,28+;24-,26+,28-;24-,25-,28-;25-,26+,27+;24-,25+,26+/m00000/s1
InChIKeyNWSLXYGPORJGDR-AOVDNUHDSA-N
XLogP32.88
TPSA270.46 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds52
Heavy Atoms197
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002797.51
LogP ≤ 532.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 91071705) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](C(=O)O)N1C[C@H](Cc2ccc(F)cc2)[C@@H](CN2CCC(CCC(F)(F)c3ccccn3)CC2)C1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)cn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)nc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cccs3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3nccs3)CC2)c1.
What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is NWSLXYGPORJGDR-AOVDNUHDSA-N. The full InChI is InChI=1S/C32H40F5N3O2.C32H42F5N3O2.C31H42F3N3O2.C30H40F2N2O2S.C29H39F2N3O2S/c1-21-3-2-4-24(15-21)27-20-40(28(30(41)42)16-23-5-6-23)19-25(27)18-39-13-10-22(11-14-39)9-12-31(33,34)26-7-8-29(38-17-26)32(35,36)37;1-21-6-5-7-23(16-21)26-20-40(28(29(41)42)30(2,3)4)19-24(26)18-39-14-11-22(12-15-39)10-13-31(33,34)27-9-8-25(17-38-27)32(35,36)37;1-30(2,3)28(29(38)39)37-20-24(18-23-7-9-26(32)10-8-23)25(21-37)19-36-16-12-22(13-17-36)11-14-31(33,34)27-6-4-5-15-35-27;1-21-4-2-5-24(16-21)26-20-34(27(29(35)36)17-23-7-8-23)19-25(26)18-33-13-10-22(11-14-33)9-12-30(31,32)28-6-3-15-37-28;1-20-3-2-4-23(15-20)25-19-34(26(27(35)36)16-22-5-6-22)18-24(25)17-33-12-8-21(9-13-33)7-10-29(30,31)28-32-11-14-37-28/h2-4,7-8,15,17,22-23,25,27-28H,5-6,9-14,16,18-20H2,1H3,(H,41,42);5-9,16-17,22,24,26,28H,10-15,18-20H2,1-4H3,(H,41,42);4-10,15,22,24-25,28H,11-14,16-21H2,1-3H3,(H,38,39);2-6,15-16,22-23,25-27H,7-14,17-20H2,1H3,(H,35,36);2-4,11,14-15,21-22,24-26H,5-10,12-13,16-19H2,1H3,(H,35,36)/t25-,27+,28+;24-,26+,28-;24-,25-,28-;25-,26+,27+;24-,25+,26+/m00000/s1.
What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 2797.51 g/mol, XLogP of 32.88, 52 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-(3,3-difluoro-3-thiophen-2-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4R)-3-[[4-(3,3-difluoro-3-pyridin-2-ylpropyl)piperidin-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 91071705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).