(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C65H84ClFN8O4 — CID 91613700

IUPAC(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCCc1nc(Cc2ccccc2)cn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4ccc(Cl)cn34)CC2)c1
InChIInChI=1S/C34H45FN4O2.C31H39ClN4O2/c1-5-31-36-28(18-24-10-7-6-8-11-24)22-39(31)29-14-16-37(17-15-29)20-26-21-38(32(33(40)41)34(2,3)4)23-30(26)25-12-9-13-27(35)19-25;1-21-4-2-7-24(14-21)27-20-35(28(31(37)38)15-22-5-3-6-22)18-25(27)17-34-12-10-23(11-13-34)29-16-33-30-9-8-26(32)19-36(29)30/h6-13,19,22,26,29-30,32H,5,14-18,20-21,23H2,1-4H3,(H,40,41);2,4,7-9,14,16,19,22-23,25,27-28H,3,5-6,10-13,15,17-18,20H2,1H3,(H,37,38)/t26-,30+,32-;25-,27+,28+/m00/s1
InChIKeyYQZOSTIADVRVST-ZBYZYZHISA-N
MW1095.89 g/mol
LogP11.86
Rot. Bonds17

About (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 91613700) has the molecular formula C65H84ClFN8O4 and a molecular weight of 1095.89 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID91613700
Molecular FormulaC65H84ClFN8O4
Molecular Weight1095.89 g/mol
Exact Mass1094.63
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCCc1nc(Cc2ccccc2)cn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4ccc(Cl)cn34)CC2)c1
InChIInChI=1S/C34H45FN4O2.C31H39ClN4O2/c1-5-31-36-28(18-24-10-7-6-8-11-24)22-39(31)29-14-16-37(17-15-29)20-26-21-38(32(33(40)41)34(2,3)4)23-30(26)25-12-9-13-27(35)19-25;1-21-4-2-7-24(14-21)27-20-35(28(31(37)38)15-22-5-3-6-22)18-25(27)17-34-12-10-23(11-13-34)29-16-33-30-9-8-26(32)19-36(29)30/h6-13,19,22,26,29-30,32H,5,14-18,20-21,23H2,1-4H3,(H,40,41);2,4,7-9,14,16,19,22-23,25,27-28H,3,5-6,10-13,15,17-18,20H2,1H3,(H,37,38)/t26-,30+,32-;25-,27+,28+/m00/s1
InChIKeyYQZOSTIADVRVST-ZBYZYZHISA-N
XLogP11.86
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.89
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid with MolForge

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Related Compounds

(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 20664161
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(7-ethyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 44401488
(R)-2-[(3S,4S)-3-[4-(6-Chloro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-cyclobutyl-propionic acid
CID 44401751
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(6,8-dichloro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 44401956
(R)-3-Cyclobutyl-2-[(3S,4S)-3-[4-(6-fluoro-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-propionic acid
CID 10369469
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(6-phenyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 20664149
(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(imidazo[1,2-a]pyridin-2-yl)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
CID 20664160
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-yl-1-piperidyl)methyl]pyrrolidin-1-yl]propanoic acid
CID 5276936
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-2-yl-1-piperidyl)methyl]pyrrolidin-1-yl]propanoic acid
CID 5276942
(2R)-3-cyclobutyl-2-[(3S)-3-(3-fluorophenyl)-4-[[4-(6-phenylimidazo[1,2-a]pyridin-3-yl)-1-piperidyl]methyl]pyrrolidin-1-yl]propanoic acid
CID 5276945
(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[1,2-a]pyridin-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 5276946
(2R)-2-[(4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutyl-propanoic acid
CID 5276947

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 91613700) is (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is CCc1nc(Cc2ccccc2)cn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1.Cc1cccc([C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2CN2CCC(c3cnc4ccc(Cl)cn34)CC2)c1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is YQZOSTIADVRVST-ZBYZYZHISA-N. The full InChI is InChI=1S/C34H45FN4O2.C31H39ClN4O2/c1-5-31-36-28(18-24-10-7-6-8-11-24)22-39(31)29-14-16-37(17-15-29)20-26-21-38(32(33(40)41)34(2,3)4)23-30(26)25-12-9-13-27(35)19-25;1-21-4-2-7-24(14-21)27-20-35(28(31(37)38)15-22-5-3-6-22)18-25(27)17-34-12-10-23(11-13-34)29-16-33-30-9-8-26(32)19-36(29)30/h6-13,19,22,26,29-30,32H,5,14-18,20-21,23H2,1-4H3,(H,40,41);2,4,7-9,14,16,19,22-23,25,27-28H,3,5-6,10-13,15,17-18,20H2,1H3,(H,37,38)/t26-,30+,32-;25-,27+,28+/m00/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 1095.89 g/mol, XLogP of 11.86, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-(4-benzyl-2-ethylimidazol-1-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-(6-chloroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 91613700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).