2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid

C172H215F8N13O10S — CID 160677979

IUPAC2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
SMILESCCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C(CC1CC1)C1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H46FN3O2.C35H42F3N3O2.C35H43F2N3O2.C35H44FN3O2.C31H40FNO2S/c1-2-40-35(29(23-38-40)14-13-25-7-4-3-5-8-25)27-15-17-39(18-16-27)24-31-20-30(34(36(41)42)19-26-11-12-26)22-33(31)28-9-6-10-32(37)21-28;1-2-41-34(20-29(39-41)14-23-8-9-32(37)33(38)16-23)24-10-12-40(13-11-24)21-27-17-26(31(35(42)43)15-22-6-7-22)19-30(27)25-4-3-5-28(36)18-25;1-2-40-34(21-31(38-40)16-23-8-10-29(36)11-9-23)25-12-14-39(15-13-25)22-28-18-27(33(35(41)42)17-24-6-7-24)20-32(28)26-4-3-5-30(37)19-26;1-2-39-34(22-31(37-39)17-24-7-4-3-5-8-24)26-13-15-38(16-14-26)23-29-19-28(33(35(40)41)18-25-11-12-25)21-32(29)27-9-6-10-30(36)20-27;32-27-8-10-28(11-9-27)36-17-14-22-12-15-33(16-13-22)21-26-19-25(30(31(34)35)18-23-6-7-23)20-29(26)24-4-2-1-3-5-24/h3-10,21,23,26-27,30-31,33-34H,2,11-20,22,24H2,1H3,(H,41,42);3-5,8-9,16,18,20,22,24,26-27,30-31H,2,6-7,10-15,17,19,21H2,1H3,(H,42,43);3-5,8-11,19,21,24-25,27-28,32-33H,2,6-7,12-18,20,22H2,1H3,(H,41,42);3-10,20,22,25-26,28-29,32-33H,2,11-19,21,23H2,1H3,(H,40,41);1-5,8-11,22-23,25-26,29-30H,6-7,12-21H2,(H,34,35)/t30?,31-,33-,34?;26?,27-,30-,31?;27?,28-,32-,33?;28?,29-,32-,33?;25?,26-,29-,30?/m11111/s1
InChIKeyRNTRLOYMPLDYAR-VHMVQPRZSA-N
MW2808.74 g/mol
LogP36.44
Rot. Bonds56

About 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid

2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid (PubChem CID 160677979) has the molecular formula C172H215F8N13O10S and a molecular weight of 2808.74 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
PubChem CID160677979
Molecular FormulaC172H215F8N13O10S
Molecular Weight2808.74 g/mol
Exact Mass2806.63
IUPAC Name2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
SMILESCCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C(CC1CC1)C1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C36H46FN3O2.C35H42F3N3O2.C35H43F2N3O2.C35H44FN3O2.C31H40FNO2S/c1-2-40-35(29(23-38-40)14-13-25-7-4-3-5-8-25)27-15-17-39(18-16-27)24-31-20-30(34(36(41)42)19-26-11-12-26)22-33(31)28-9-6-10-32(37)21-28;1-2-41-34(20-29(39-41)14-23-8-9-32(37)33(38)16-23)24-10-12-40(13-11-24)21-27-17-26(31(35(42)43)15-22-6-7-22)19-30(27)25-4-3-5-28(36)18-25;1-2-40-34(21-31(38-40)16-23-8-10-29(36)11-9-23)25-12-14-39(15-13-25)22-28-18-27(33(35(41)42)17-24-6-7-24)20-32(28)26-4-3-5-30(37)19-26;1-2-39-34(22-31(37-39)17-24-7-4-3-5-8-24)26-13-15-38(16-14-26)23-29-19-28(33(35(40)41)18-25-11-12-25)21-32(29)27-9-6-10-30(36)20-27;32-27-8-10-28(11-9-27)36-17-14-22-12-15-33(16-13-22)21-26-19-25(30(31(34)35)18-23-6-7-23)20-29(26)24-4-2-1-3-5-24/h3-10,21,23,26-27,30-31,33-34H,2,11-20,22,24H2,1H3,(H,41,42);3-5,8-9,16,18,20,22,24,26-27,30-31H,2,6-7,10-15,17,19,21H2,1H3,(H,42,43);3-5,8-11,19,21,24-25,27-28,32-33H,2,6-7,12-18,20,22H2,1H3,(H,41,42);3-10,20,22,25-26,28-29,32-33H,2,11-19,21,23H2,1H3,(H,40,41);1-5,8-11,22-23,25-26,29-30H,6-7,12-21H2,(H,34,35)/t30?,31-,33-,34?;26?,27-,30-,31?;27?,28-,32-,33?;28?,29-,32-,33?;25?,26-,29-,30?/m11111/s1
InChIKeyRNTRLOYMPLDYAR-VHMVQPRZSA-N
XLogP36.44
TPSA273.98 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds56
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002808.74
LogP ≤ 536.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopropyl-2-[(4S)-3-[[4-[1-ethyl-3-[(4-propan-2-ylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid
CID 142033756
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
CID 59076724
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
CID 21136059
(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 142033820
2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 90810468
(2Z)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 59904564
(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
2-[3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-3-cyclopropylpropanoic acid
CID 142033806
(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173185263
(2S)-2-[3-[[4-[2-[(4-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid
CID 70157565

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?
The IUPAC name of 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid (CID 160677979) is 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid.
What is the SMILES notation for 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?
The canonical SMILES for 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid is CCn1nc(Cc2ccc(F)c(F)c2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.CCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CC(C(CC3CC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)C(CC1CC1)C1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?
The InChIKey is RNTRLOYMPLDYAR-VHMVQPRZSA-N. The full InChI is InChI=1S/C36H46FN3O2.C35H42F3N3O2.C35H43F2N3O2.C35H44FN3O2.C31H40FNO2S/c1-2-40-35(29(23-38-40)14-13-25-7-4-3-5-8-25)27-15-17-39(18-16-27)24-31-20-30(34(36(41)42)19-26-11-12-26)22-33(31)28-9-6-10-32(37)21-28;1-2-41-34(20-29(39-41)14-23-8-9-32(37)33(38)16-23)24-10-12-40(13-11-24)21-27-17-26(31(35(42)43)15-22-6-7-22)19-30(27)25-4-3-5-28(36)18-25;1-2-40-34(21-31(38-40)16-23-8-10-29(36)11-9-23)25-12-14-39(15-13-25)22-28-18-27(33(35(41)42)17-24-6-7-24)20-32(28)26-4-3-5-30(37)19-26;1-2-39-34(22-31(37-39)17-24-7-4-3-5-8-24)26-13-15-38(16-14-26)23-29-19-28(33(35(40)41)18-25-11-12-25)21-32(29)27-9-6-10-30(36)20-27;32-27-8-10-28(11-9-27)36-17-14-22-12-15-33(16-13-22)21-26-19-25(30(31(34)35)18-23-6-7-23)20-29(26)24-4-2-1-3-5-24/h3-10,21,23,26-27,30-31,33-34H,2,11-20,22,24H2,1H3,(H,41,42);3-5,8-9,16,18,20,22,24,26-27,30-31H,2,6-7,10-15,17,19,21H2,1H3,(H,42,43);3-5,8-11,19,21,24-25,27-28,32-33H,2,6-7,12-18,20,22H2,1H3,(H,41,42);3-10,20,22,25-26,28-29,32-33H,2,11-19,21,23H2,1H3,(H,40,41);1-5,8-11,22-23,25-26,29-30H,6-7,12-21H2,(H,34,35)/t30?,31-,33-,34?;26?,27-,30-,31?;27?,28-,32-,33?;28?,29-,32-,33?;25?,26-,29-,30?/m11111/s1.
What are the key properties of 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid?
2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid has a molecular weight of 2808.74 g/mol, XLogP of 36.44, 56 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-3-cyclopropylpropanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-fluorophenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[1-ethyl-4-(2-phenylethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-(4-fluorophenyl)sulfanylethyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid is sourced from PubChem (CID 160677979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).