(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride

C37H54Cl3FN4O2 — CID 21136059

IUPAC(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
SMILESCCn1nc(Cc2ccc(C)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@H](CC(C)C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C37H51FN4O2.3ClH/c1-6-42-35(22-32(39-42)19-27-12-10-26(4)11-13-27)28-14-16-41(17-15-28)24-30-21-33(40(5)36(37(43)44)18-25(2)3)23-34(30)29-8-7-9-31(38)20-29;;;/h7-13,20,22,25,28,30,33-34,36H,6,14-19,21,23-24H2,1-5H3,(H,43,44);3*1H/t30-,33?,34-,36-;;;/m1.../s1
InChIKeyJPSMARKZYXQGTF-PZDUGPDXSA-N
MW712.22 g/mol
LogP8.38
Rot. Bonds12

About (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride

(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride (PubChem CID 21136059) has the molecular formula C37H54Cl3FN4O2 and a molecular weight of 712.22 g/mol. Its IUPAC name is (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride.

Molecular Properties

Compound Name(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
PubChem CID21136059
Molecular FormulaC37H54Cl3FN4O2
Molecular Weight712.22 g/mol
Exact Mass710.33
IUPAC Name(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
SMILESCCn1nc(Cc2ccc(C)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@H](CC(C)C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl
InChIInChI=1S/C37H51FN4O2.3ClH/c1-6-42-35(22-32(39-42)19-27-12-10-26(4)11-13-27)28-14-16-41(17-15-28)24-30-21-33(40(5)36(37(43)44)18-25(2)3)23-34(30)29-8-7-9-31(38)20-29;;;/h7-13,20,22,25,28,30,33-34,36H,6,14-19,21,23-24H2,1-5H3,(H,43,44);3*1H/t30-,33?,34-,36-;;;/m1.../s1
InChIKeyJPSMARKZYXQGTF-PZDUGPDXSA-N
XLogP8.38
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.22
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride with MolForge

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Related Compounds

(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
(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
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076711
(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173185263
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076706
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
4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid
CID 142033394
(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-2-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516231
[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl] 2-[tert-butyl(methyl)amino]acetate
CID 18686183
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(difluoromethoxy)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516198

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride?
The IUPAC name of (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride (CID 21136059) is (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride.
What is the SMILES notation for (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride?
The canonical SMILES for (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride is CCn1nc(Cc2ccc(C)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@H](CC(C)C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride?
The InChIKey is JPSMARKZYXQGTF-PZDUGPDXSA-N. The full InChI is InChI=1S/C37H51FN4O2.3ClH/c1-6-42-35(22-32(39-42)19-27-12-10-26(4)11-13-27)28-14-16-41(17-15-28)24-30-21-33(40(5)36(37(43)44)18-25(2)3)23-34(30)29-8-7-9-31(38)20-29;;;/h7-13,20,22,25,28,30,33-34,36H,6,14-19,21,23-24H2,1-5H3,(H,43,44);3*1H/t30-,33?,34-,36-;;;/m1.../s1.
What are the key properties of (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride?
(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride has a molecular weight of 712.22 g/mol, XLogP of 8.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride is sourced from PubChem (CID 21136059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).