(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C137H179F2N11O8 — CID 91517787

About (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 91517787) has the molecular formula C137H179F2N11O8 and a molecular weight of 2146.00 g/mol. Its IUPAC name is (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 91517787
• Molecular Formula: C137H179F2N11O8
• Molecular Weight: 2146.00 g/mol
• Exact Mass: 2144.39
• IUPAC Name: (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
• SMILES: C#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3cccc(F)c3)CC2)cc1.C#Cc1ccccc1CCCC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C#Cc1ccccc1CCCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc4ncnn4c3)CC2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C35H45FN2O2.C35H46N2O2.C34H43FN2O2.C33H45N5O2/c1-2-26-14-16-27(17-15-26)8-6-9-28-18-20-37(21-19-28)23-31-24-38(25-33(31)30-12-7-13-32(36)22-30)34(35(39)40)29-10-4-3-5-11-29;1-2-28-13-9-10-14-29(28)19-11-12-27-20-22-36(23-21-27)24-32-25-37(26-33(32)30-15-5-3-6-16-30)34(35(38)39)31-17-7-4-8-18-31;1-2-27-11-3-4-12-28(27)13-6-8-25-16-18-36(19-17-25)22-30-23-37(33(34(38)39)20-26-9-5-10-26)24-32(30)29-14-7-15-31(35)21-29;39-33(40)32(28-12-5-2-6-13-28)37-22-29(30(23-37)27-10-3-1-4-11-27)21-36-18-16-25(17-19-36)8-7-9-26-14-15-31-34-24-35-38(31)20-26/h1,7,12-17,22,28-29,31,33-34H,3-6,8-11,18-21,23-25H2,(H,39,40);1,3,5-6,9-10,13-16,27,31-34H,4,7-8,11-12,17-26H2,(H,38,39);1,3-4,7,11-12,14-15,21,25-26,30,32-33H,5-6,8-10,13,16-20,22-24H2,(H,38,39);1,3-4,10-11,14-15,20,24-25,28-30,32H,2,5-9,12-13,16-19,21-23H2,(H,39,40)/t31-,33+,34+;32-,33+,34+;30-,32+,33+;29-,30+,32+/m0000/s1
• InChIKey: CFNFGUYPJCLGLQ-QYRXPJQVSA-N
• XLogP: 24.76
• TPSA: 205.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2146.00
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 91517787) is (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is C#Cc1ccc(CCCC2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3cccc(F)c3)CC2)cc1.C#Cc1ccccc1CCCC1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.C#Cc1ccccc1CCCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccc4ncnn4c3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is CFNFGUYPJCLGLQ-QYRXPJQVSA-N. The full InChI is InChI=1S/C35H45FN2O2.C35H46N2O2.C34H43FN2O2.C33H45N5O2/c1-2-26-14-16-27(17-15-26)8-6-9-28-18-20-37(21-19-28)23-31-24-38(25-33(31)30-12-7-13-32(36)22-30)34(35(39)40)29-10-4-3-5-11-29;1-2-28-13-9-10-14-29(28)19-11-12-27-20-22-36(23-21-27)24-32-25-37(26-33(32)30-15-5-3-6-16-30)34(35(38)39)31-17-7-4-8-18-31;1-2-27-11-3-4-12-28(27)13-6-8-25-16-18-36(19-17-25)22-30-23-37(33(34(38)39)20-26-9-5-10-26)24-32(30)29-14-7-15-31(35)21-29;39-33(40)32(28-12-5-2-6-13-28)37-22-29(30(23-37)27-10-3-1-4-11-27)21-36-18-16-25(17-19-36)8-7-9-26-14-15-31-34-24-35-38(31)20-26/h1,7,12-17,22,28-29,31,33-34H,3-6,8-11,18-21,23-25H2,(H,39,40);1,3,5-6,9-10,13-16,27,31-34H,4,7-8,11-12,17-26H2,(H,38,39);1,3-4,7,11-12,14-15,21,25-26,30,32-33H,5-6,8-10,13,16-20,22-24H2,(H,38,39);1,3-4,10-11,14-15,20,24-25,28-30,32H,2,5-9,12-13,16-19,21-23H2,(H,39,40)/t31-,33+,34+;32-,33+,34+;30-,32+,33+;29-,30+,32+/m0000/s1.

What are the key properties of (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?

(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 2146.00 g/mol, XLogP of 24.76, 41 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(4-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-([1,2,4]triazolo[1,5-a]pyridin-6-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 91517787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).