(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid

C156H208F16N14O11S — CID 90864680

IUPAC(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(OC(F)(F)F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3cccnc3)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)c3ccn(C)n3)CC2)c1
InChIInChI=1S/C33H43F5N2O3.C32H40F5N3O2.C31H43F2N3O2.C30H42F2N4O2.C30H40F2N2O2S/c1-22-6-5-7-25(16-22)28-21-40(29(30(41)42)31(2,3)4)20-26(28)19-39-14-12-24(13-15-39)18-32(34,35)17-23-8-10-27(11-9-23)43-33(36,37)38;1-21-3-2-4-24(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;1-22-7-5-8-24(17-22)27-21-36(28(29(37)38)30(2,3)4)20-25(27)19-35-15-11-23(12-16-35)10-13-31(32,33)26-9-6-14-34-18-26;1-21-4-3-5-24(16-21)26-20-36(27(29(37)38)17-23-6-7-23)19-25(26)18-35-14-9-22(10-15-35)8-12-30(31,32)28-11-13-34(2)33-28;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/h5-11,16,24,26,28-29H,12-15,17-21H2,1-4H3,(H,41,42);2-4,7-8,15,17,22-23,25,27-28H,5-6,9-14,16,18-20H2,1H3,(H,41,42);5-9,14,17-18,23,25,27-28H,10-13,15-16,19-21H2,1-4H3,(H,37,38);3-5,11,13,16,22-23,25-27H,6-10,12,14-15,17-20H2,1-2H3,(H,37,38);2-6,15-16,22-23,25-27H,7-14,17-20H2,1H3,(H,35,36)/t26-,28+,29-;25-,27+,28+;25-,27+,28-;2*25-,26+,27+/m00000/s1
InChIKeyVPPNLIOMBSNTCI-NCOHKAPRSA-N
MW2791.50 g/mol
LogP32.43
Rot. Bonds52

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]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-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 90864680) has the molecular formula C156H208F16N14O11S and a molecular weight of 2791.50 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]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-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
PubChem CID90864680
Molecular FormulaC156H208F16N14O11S
Molecular Weight2791.50 g/mol
Exact Mass2789.56
IUPAC Name(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
SMILESCc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(OC(F)(F)F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3cccnc3)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)c3ccn(C)n3)CC2)c1
InChIInChI=1S/C33H43F5N2O3.C32H40F5N3O2.C31H43F2N3O2.C30H42F2N4O2.C30H40F2N2O2S/c1-22-6-5-7-25(16-22)28-21-40(29(30(41)42)31(2,3)4)20-26(28)19-39-14-12-24(13-15-39)18-32(34,35)17-23-8-10-27(11-9-23)43-33(36,37)38;1-21-3-2-4-24(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;1-22-7-5-8-24(17-22)27-21-36(28(29(37)38)30(2,3)4)20-25(27)19-35-15-11-23(12-16-35)10-13-31(32,33)26-9-6-14-34-18-26;1-21-4-3-5-24(16-21)26-20-36(27(29(37)38)17-23-6-7-23)19-25(26)18-35-14-9-22(10-15-35)8-12-30(31,32)28-11-13-34(2)33-28;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/h5-11,16,24,26,28-29H,12-15,17-21H2,1-4H3,(H,41,42);2-4,7-8,15,17,22-23,25,27-28H,5-6,9-14,16,18-20H2,1H3,(H,41,42);5-9,14,17-18,23,25,27-28H,10-13,15-16,19-21H2,1-4H3,(H,37,38);3-5,11,13,16,22-23,25-27H,6-10,12,14-15,17-20H2,1-2H3,(H,37,38);2-6,15-16,22-23,25-27H,7-14,17-20H2,1H3,(H,35,36)/t26-,28+,29-;25-,27+,28+;25-,27+,28-;2*25-,26+,27+/m00000/s1
InChIKeyVPPNLIOMBSNTCI-NCOHKAPRSA-N
XLogP32.43
TPSA271.73 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds52
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002791.50
LogP ≤ 532.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)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 91526989
(2R)-2-[(3S,4S)-3-[[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-tert-butylphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-methoxyphenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 161056703
(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-2-methyl-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-3-pyridinyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(2-ethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(thiophen-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 158350024
(2R)-2-[(3S,4S)-3-[[4-[3-[(4-butoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-ethyl-1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-ethyl-4,5,6,7-tetrahydroindazol-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 158564148
(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-4-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;methane
CID 161650222

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]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-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid (CID 90864680) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]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-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]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-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CC(F)(F)Cc3ccc(OC(F)(F)F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(CCC(F)(F)c3cccnc3)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)c3ccn(C)n3)CC2)c1.
What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is VPPNLIOMBSNTCI-NCOHKAPRSA-N. The full InChI is InChI=1S/C33H43F5N2O3.C32H40F5N3O2.C31H43F2N3O2.C30H42F2N4O2.C30H40F2N2O2S/c1-22-6-5-7-25(16-22)28-21-40(29(30(41)42)31(2,3)4)20-26(28)19-39-14-12-24(13-15-39)18-32(34,35)17-23-8-10-27(11-9-23)43-33(36,37)38;1-21-3-2-4-24(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;1-22-7-5-8-24(17-22)27-21-36(28(29(37)38)30(2,3)4)20-25(27)19-35-15-11-23(12-16-35)10-13-31(32,33)26-9-6-14-34-18-26;1-21-4-3-5-24(16-21)26-20-36(27(29(37)38)17-23-6-7-23)19-25(26)18-35-14-9-22(10-15-35)8-12-30(31,32)28-11-13-34(2)33-28;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/h5-11,16,24,26,28-29H,12-15,17-21H2,1-4H3,(H,41,42);2-4,7-8,15,17,22-23,25,27-28H,5-6,9-14,16,18-20H2,1H3,(H,41,42);5-9,14,17-18,23,25,27-28H,10-13,15-16,19-21H2,1-4H3,(H,37,38);3-5,11,13,16,22-23,25-27H,6-10,12,14-15,17-20H2,1-2H3,(H,37,38);2-6,15-16,22-23,25-27H,7-14,17-20H2,1H3,(H,35,36)/t26-,28+,29-;25-,27+,28+;25-,27+,28-;2*25-,26+,27+/m00000/s1.
What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]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-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 2791.50 g/mol, XLogP of 32.43, 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-methylpyrazol-3-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,4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 90864680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).