(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C32H41FN4O2S — CID 59959157

IUPAC(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCc1nc(Cc2cccnc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C32H41FN4O2S/c1-4-28-31(40-29(35-28)15-22-7-6-12-34-17-22)23-10-13-36(14-11-23)18-25-19-37(30(21(2)3)32(38)39)20-27(25)24-8-5-9-26(33)16-24/h5-9,12,16-17,21,23,25,27,30H,4,10-11,13-15,18-20H2,1-3H3,(H,38,39)/t25-,27+,30+/m0/s1
InChIKeyAFRSUTFRIARNGW-UJCCJREASA-N
MW564.77 g/mol
LogP5.83
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 59959157) has the molecular formula C32H41FN4O2S and a molecular weight of 564.77 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID59959157
Molecular FormulaC32H41FN4O2S
Molecular Weight564.77 g/mol
Exact Mass564.29
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCCc1nc(Cc2cccnc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C32H41FN4O2S/c1-4-28-31(40-29(35-28)15-22-7-6-12-34-17-22)23-10-13-36(14-11-23)18-25-19-37(30(21(2)3)32(38)39)20-27(25)24-8-5-9-26(33)16-24/h5-9,12,16-17,21,23,25,27,30H,4,10-11,13-15,18-20H2,1-3H3,(H,38,39)/t25-,27+,30+/m0/s1
InChIKeyAFRSUTFRIARNGW-UJCCJREASA-N
XLogP5.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-thiazol-5-yl)-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-butanoic acid
CID 3010280
(R)-2-((3S,4S)-3-((4-(2-benzylthiazol-5-yl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-3-methylbutanoic acid
CID 3010272
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-thiazol-2-yl]-1-methyl-piperidin-4-ol
CID 44458304
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
CID 20664087
2-(S)-(3-(S)-((4-(2-Benzyl-4-ethyl-thiazol-5-yl)-piperidine-1-yl)methyl)-4-(S)-3-fluorophenylpyrrolidin-1-yl)-3-ethylvaleric acid
CID 20664097
(2S)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-ethylpentanoic acid
CID 20664098
(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 59958976
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 59958977
(2R)-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[2-(pyridin-2-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-3-methylbutanoic acid
CID 59958978
(2R)-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 59959019
(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 59959071
(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-[(4-fluorophenyl)methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 59959095

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 59959157) is (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CCc1nc(Cc2cccnc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is AFRSUTFRIARNGW-UJCCJREASA-N. The full InChI is InChI=1S/C32H41FN4O2S/c1-4-28-31(40-29(35-28)15-22-7-6-12-34-17-22)23-10-13-36(14-11-23)18-25-19-37(30(21(2)3)32(38)39)20-27(25)24-8-5-9-26(33)16-24/h5-9,12,16-17,21,23,25,27,30H,4,10-11,13-15,18-20H2,1-3H3,(H,38,39)/t25-,27+,30+/m0/s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
(2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 564.77 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[4-ethyl-2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 59959157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).