3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

C154H205F8N15O14S3 — CID 159672968

IUPAC3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cnn(C)c3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C)nn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cccnc3)CC2)c1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC3CCc4ccccc4S3(=O)=O)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC3CCc4ccsc4S3(=O)=O)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H41FN2O4S.C31H42F2N4O2.C31H41F2N3O2.C30H42F2N4O2.C30H39FN2O4S2/c33-27-6-3-5-25(18-27)29-21-35(30(32(36)37)17-22-8-9-22)20-26(29)19-34-14-12-23(13-15-34)16-28-11-10-24-4-1-2-7-31(24)40(28,38)39;1-21-4-3-5-25(16-21)27-20-37(28(30(38)39)17-24-7-8-24)19-26(27)18-36-14-11-23(12-15-36)10-13-31(32,33)29-9-6-22(2)34-35-29;1-22-4-2-5-25(16-22)28-21-36(29(30(37)38)17-24-7-8-24)20-26(28)19-35-14-10-23(11-15-35)9-12-31(32,33)27-6-3-13-34-18-27;1-21-4-3-5-24(14-21)27-20-36(28(29(37)38)15-23-6-7-23)18-25(27)17-35-12-9-22(10-13-35)8-11-30(31,32)26-16-33-34(2)19-26;31-25-3-1-2-23(16-25)27-19-33(28(29(34)35)15-20-4-5-20)18-24(27)17-32-11-8-21(9-12-32)14-26-7-6-22-10-13-38-30(22)39(26,36)37/h1-7,18,22-23,26,28-30H,8-17,19-21H2,(H,36,37);3-6,9,16,23-24,26-28H,7-8,10-15,17-20H2,1-2H3,(H,38,39);2-6,13,16,18,23-24,26,28-29H,7-12,14-15,17,19-21H2,1H3,(H,37,38);3-5,14,16,19,22-23,25,27-28H,6-13,15,17-18,20H2,1-2H3,(H,37,38);1-3,10,13,16,20-21,24,26-28H,4-9,11-12,14-15,17-19H2,(H,34,35)/t26-,28?,29+,30+;26-,27+,28+;26-,28+,29+;25-,27+,28?;24-,26?,27+,28+/m00000/s1
InChIKeyMUFPMAINRGMDMF-DWEFLLMTSA-N
MW2738.61 g/mol
LogP26.90
Rot. Bonds51

About 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid

3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 159672968) has the molecular formula C154H205F8N15O14S3 and a molecular weight of 2738.61 g/mol. Its IUPAC name is 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID159672968
Molecular FormulaC154H205F8N15O14S3
Molecular Weight2738.61 g/mol
Exact Mass2736.48
IUPAC Name3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESCc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cnn(C)c3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C)nn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cccnc3)CC2)c1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC3CCc4ccccc4S3(=O)=O)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC3CCc4ccsc4S3(=O)=O)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C32H41FN2O4S.C31H42F2N4O2.C31H41F2N3O2.C30H42F2N4O2.C30H39FN2O4S2/c33-27-6-3-5-25(18-27)29-21-35(30(32(36)37)17-22-8-9-22)20-26(29)19-34-14-12-23(13-15-34)16-28-11-10-24-4-1-2-7-31(24)40(28,38)39;1-21-4-3-5-25(16-21)27-20-37(28(30(38)39)17-24-7-8-24)19-26(27)18-36-14-11-23(12-15-36)10-13-31(32,33)29-9-6-22(2)34-35-29;1-22-4-2-5-25(16-22)28-21-36(29(30(37)38)17-24-7-8-24)20-26(28)19-35-14-10-23(11-15-35)9-12-31(32,33)27-6-3-13-34-18-27;1-21-4-3-5-24(14-21)27-20-36(28(29(37)38)15-23-6-7-23)18-25(27)17-35-12-9-22(10-13-35)8-11-30(31,32)26-16-33-34(2)19-26;31-25-3-1-2-23(16-25)27-19-33(28(29(34)35)15-20-4-5-20)18-24(27)17-32-11-8-21(9-12-32)14-26-7-6-22-10-13-38-30(22)39(26,36)37/h1-7,18,22-23,26,28-30H,8-17,19-21H2,(H,36,37);3-6,9,16,23-24,26-28H,7-8,10-15,17-20H2,1-2H3,(H,38,39);2-6,13,16,18,23-24,26,28-29H,7-12,14-15,17,19-21H2,1H3,(H,37,38);3-5,14,16,19,22-23,25,27-28H,6-13,15,17-18,20H2,1-2H3,(H,37,38);1-3,10,13,16,20-21,24,26-28H,4-9,11-12,14-15,17-19H2,(H,34,35)/t26-,28?,29+,30+;26-,27+,28+;26-,28+,29+;25-,27+,28?;24-,26?,27+,28+/m00000/s1
InChIKeyMUFPMAINRGMDMF-DWEFLLMTSA-N
XLogP26.90
TPSA343.67 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds51
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002738.61
LogP ≤ 526.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid with MolForge

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Related Compounds

2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-[(4-cyanophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-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-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylpentanoic acid
CID 90835229
(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
(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;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-yl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(4S)-3-[[4-(3,3-difluoro-3-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 91430008
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(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)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)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 91438179
(2R,3R)-2-[(3S,4S)-3-[[4-[3-[[4-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid;(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]pentanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(thiophen-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid;methane
CID 161378678
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)-2,2-difluoropropyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(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)-2-[(3S,4S)-3-[[4-[2,2-difluoro-3-(4-methylsulfonylphenyl)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;methane
CID 161631710
(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;methane
CID 161670417
CID 162104432
CID 162104432

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid (CID 159672968) is 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN(C(CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cnn(C)c3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C)nn3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3cccnc3)CC2)c1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC3CCc4ccccc4S3(=O)=O)CC2)[C@@H](c2cccc(F)c2)C1.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CC3CCc4ccsc4S3(=O)=O)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is MUFPMAINRGMDMF-DWEFLLMTSA-N. The full InChI is InChI=1S/C32H41FN2O4S.C31H42F2N4O2.C31H41F2N3O2.C30H42F2N4O2.C30H39FN2O4S2/c33-27-6-3-5-25(18-27)29-21-35(30(32(36)37)17-22-8-9-22)20-26(29)19-34-14-12-23(13-15-34)16-28-11-10-24-4-1-2-7-31(24)40(28,38)39;1-21-4-3-5-25(16-21)27-20-37(28(30(38)39)17-24-7-8-24)19-26(27)18-36-14-11-23(12-15-36)10-13-31(32,33)29-9-6-22(2)34-35-29;1-22-4-2-5-25(16-22)28-21-36(29(30(37)38)17-24-7-8-24)20-26(28)19-35-14-10-23(11-15-35)9-12-31(32,33)27-6-3-13-34-18-27;1-21-4-3-5-24(14-21)27-20-36(28(29(37)38)15-23-6-7-23)18-25(27)17-35-12-9-22(10-13-35)8-11-30(31,32)26-16-33-34(2)19-26;31-25-3-1-2-23(16-25)27-19-33(28(29(34)35)15-20-4-5-20)18-24(27)17-32-11-8-21(9-12-32)14-26-7-6-22-10-13-38-30(22)39(26,36)37/h1-7,18,22-23,26,28-30H,8-17,19-21H2,(H,36,37);3-6,9,16,23-24,26-28H,7-8,10-15,17-20H2,1-2H3,(H,38,39);2-6,13,16,18,23-24,26,28-29H,7-12,14-15,17,19-21H2,1H3,(H,37,38);3-5,14,16,19,22-23,25,27-28H,6-13,15,17-18,20H2,1-2H3,(H,37,38);1-3,10,13,16,20-21,24,26-28H,4-9,11-12,14-15,17-19H2,(H,34,35)/t26-,28?,29+,30+;26-,27+,28+;26-,28+,29+;25-,27+,28?;24-,26?,27+,28+/m00000/s1.
What are the key properties of 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid?
3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 2738.61 g/mol, XLogP of 26.90, 51 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(1-methylpyrazol-4-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-(6-methylpyridazin-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-pyridin-3-ylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-6-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 159672968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).