(2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride

C33H43Cl3FN3O2S — CID 70262188

IUPAC(2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride
SMILESCCc1nc(-c2cccnc2)sc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C33H40FN3O2S.3ClH/c1-2-30-31(40-32(36-30)24-6-4-12-35-19-24)22-10-13-37(14-11-22)20-26-16-25(29(33(38)39)15-21-8-9-21)18-28(26)23-5-3-7-27(34)17-23;;;/h3-7,12,17,19,21-22,25-26,28-29H,2,8-11,13-16,18,20H2,1H3,(H,38,39);3*1H/t25?,26?,28?,29-;;;/m0.../s1
InChIKeyGFTQAUYETNUNDP-JNIVQOJYSA-N
MW671.15 g/mol
LogP8.66
Rot. Bonds10

About (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride

(2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride (PubChem CID 70262188) has the molecular formula C33H43Cl3FN3O2S and a molecular weight of 671.15 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride
PubChem CID70262188
Molecular FormulaC33H43Cl3FN3O2S
Molecular Weight671.15 g/mol
Exact Mass669.21
IUPAC Name(2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride
SMILESCCc1nc(-c2cccnc2)sc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C33H40FN3O2S.3ClH/c1-2-30-31(40-32(36-30)24-6-4-12-35-19-24)22-10-13-37(14-11-22)20-26-16-25(29(33(38)39)15-21-8-9-21)18-28(26)23-5-3-7-27(34)17-23;;;/h3-7,12,17,19,21-22,25-26,28-29H,2,8-11,13-16,18,20H2,1H3,(H,38,39);3*1H/t25?,26?,28?,29-;;;/m0.../s1
InChIKeyGFTQAUYETNUNDP-JNIVQOJYSA-N
XLogP8.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride with MolForge

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Related Compounds

(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
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-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076713
(2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 173184549
(2R)-3-cyclobutyl-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]propanoic acid
CID 59959207
[(1R,3S,4S)-3-[[4-[2-[(2,4-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate;trihydrochloride
CID 18686154
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
3-cyclopropyl-2-[3-(3-methylphenyl)-4-[[4-[2-(pyridin-3-ylmethyl)-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20664532
(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880131
(2S)-3-cyclobutyl-2-[(4S)-3-[[4-(7-ethylimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 135707713
(2R)-3-cyclobutyl-2-[(4S)-3-[[4-(6-fluoroimidazo[1,2-a]pyridin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 5276949
(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173184507

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride?
The IUPAC name of (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride (CID 70262188) is (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride.
What is the SMILES notation for (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride?
The canonical SMILES for (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride is CCc1nc(-c2cccnc2)sc1C1CCN(CC2CC([C@H](CC3CC3)C(=O)O)CC2c2cccc(F)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride?
The InChIKey is GFTQAUYETNUNDP-JNIVQOJYSA-N. The full InChI is InChI=1S/C33H40FN3O2S.3ClH/c1-2-30-31(40-32(36-30)24-6-4-12-35-19-24)22-10-13-37(14-11-22)20-26-16-25(29(33(38)39)15-21-8-9-21)18-28(26)23-5-3-7-27(34)17-23;;;/h3-7,12,17,19,21-22,25-26,28-29H,2,8-11,13-16,18,20H2,1H3,(H,38,39);3*1H/t25?,26?,28?,29-;;;/m0.../s1.
What are the key properties of (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride?
(2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride has a molecular weight of 671.15 g/mol, XLogP of 8.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-2-[3-[[4-(4-ethyl-2-pyridin-3-yl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]propanoic acid;trihydrochloride is sourced from PubChem (CID 70262188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).