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

C138H176F8N16O10S2 — CID 90835229

About 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

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 (PubChem CID 90835229) has the molecular formula C138H176F8N16O10S2 and a molecular weight of 2435.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90835229
• Molecular Formula: C138H176F8N16O10S2
• Molecular Weight: 2435.15 g/mol
• Exact Mass: 2433.31
• IUPAC Name: 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
• SMILES: CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)CC)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)CC)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C(C(=O)O)C(C)C(F)(F)F)C[C@@H]2c2cccc(F)c2)CC1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4F)s3)CC2)c1
• InChI: InChI=1S/C36H46FN5O2.C36H49FN4O4S.C33H40F4N4O2.C33H41F2N3O2S/c1-5-36(3,4)34(35(43)44)41-23-29(32(24-41)28-8-7-9-30(37)19-28)22-40-16-14-27(15-17-40)33-20-31(39-42(33)6-2)18-25-10-12-26(21-38)13-11-25;1-6-36(3,4)34(35(42)43)40-23-28(32(24-40)27-9-8-10-29(37)20-27)22-39-17-15-26(16-18-39)33-21-30(38-41(33)7-2)19-25-11-13-31(14-12-25)46(5,44)45;1-3-41-30(18-28(38-41)16-23-8-5-4-6-9-23)24-12-14-39(15-13-24)19-26-20-40(31(32(42)43)22(2)33(35,36)37)21-29(26)25-10-7-11-27(34)17-25;1-21-6-5-7-23(14-21)27-20-38(31(32(39)40)33(2,3)4)19-25(27)18-37-12-10-22(11-13-37)29-17-36-30(41-29)15-24-8-9-26(34)16-28(24)35/h7-13,19-20,27,29,32,34H,5-6,14-18,22-24H2,1-4H3,(H,43,44);8-14,20-21,26,28,32,34H,6-7,15-19,22-24H2,1-5H3,(H,42,43);4-11,17-18,22,24,26,29,31H,3,12-16,19-21H2,1-2H3,(H,42,43);5-9,14,16-17,22,25,27,31H,10-13,15,18-20H2,1-4H3,(H,39,40)/t29-,32+,34-;28-,32+,34-;22?,26-,29+,31?;25-,27+,31-/m0000/s1
• InChIKey: AHPMJXRHGODPBN-APRKQXBZSA-N
• XLogP: 25.00
• TPSA: 299.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2435.15
LogP ≤ 5	25.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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)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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)CC)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)CC)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C(C(=O)O)C(C)C(F)(F)F)C[C@@H]2c2cccc(F)c2)CC1.Cc1cccc([C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2CN2CCC(c3cnc(Cc4ccc(F)cc4F)s3)CC2)c1.

What is the InChIKey of 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?

The InChIKey is AHPMJXRHGODPBN-APRKQXBZSA-N. The full InChI is InChI=1S/C36H46FN5O2.C36H49FN4O4S.C33H40F4N4O2.C33H41F2N3O2S/c1-5-36(3,4)34(35(43)44)41-23-29(32(24-41)28-8-7-9-30(37)19-28)22-40-16-14-27(15-17-40)33-20-31(39-42(33)6-2)18-25-10-12-26(21-38)13-11-25;1-6-36(3,4)34(35(42)43)40-23-28(32(24-40)27-9-8-10-29(37)20-27)22-39-17-15-26(16-18-39)33-21-30(38-41(33)7-2)19-25-11-13-31(14-12-25)46(5,44)45;1-3-41-30(18-28(38-41)16-23-8-5-4-6-9-23)24-12-14-39(15-13-24)19-26-20-40(31(32(42)43)22(2)33(35,36)37)21-29(26)25-10-7-11-27(34)17-25;1-21-6-5-7-23(14-21)27-20-38(31(32(39)40)33(2,3)4)19-25(27)18-37-12-10-22(11-13-37)29-17-36-30(41-29)15-24-8-9-26(34)16-28(24)35/h7-13,19-20,27,29,32,34H,5-6,14-18,22-24H2,1-4H3,(H,43,44);8-14,20-21,26,28,32,34H,6-7,15-19,22-24H2,1-5H3,(H,42,43);4-11,17-18,22,24,26,29,31H,3,12-16,19-21H2,1-2H3,(H,42,43);5-9,14,16-17,22,25,27,31H,10-13,15,18-20H2,1-4H3,(H,39,40)/t29-,32+,34-;28-,32+,34-;22?,26-,29+,31?;25-,27+,31-/m0000/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)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?

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 has a molecular weight of 2435.15 g/mol, XLogP of 25.00, 41 rotatable bonds, 4 hydrogen bond donors, and 23 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)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 is sourced from PubChem (CID 90835229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).