4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid

C36H51FN4O4S — CID 142033452

IUPAC4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
SMILESCCn1nc(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(CC2CCC[C@@H]2c2cccc(F)c2)CC1.CNC(C(=O)O)C(C)C
InChIInChI=1S/C30H38FN3O2S.C6H13NO2/c1-3-34-30(20-27(32-34)18-22-10-12-28(13-11-22)37(2,35)36)23-14-16-33(17-15-23)21-25-7-5-9-29(25)24-6-4-8-26(31)19-24;1-4(2)5(7-3)6(8)9/h4,6,8,10-13,19-20,23,25,29H,3,5,7,9,14-18,21H2,1-2H3;4-5,7H,1-3H3,(H,8,9)/t25?,29-;/m1./s1
InChIKeyGVVWPJJSZWQFMV-BYNXYREKSA-N
MW654.89 g/mol
LogP6.11
Rot. Bonds11

About 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid

4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid (PubChem CID 142033452) has the molecular formula C36H51FN4O4S and a molecular weight of 654.89 g/mol. Its IUPAC name is 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
PubChem CID142033452
Molecular FormulaC36H51FN4O4S
Molecular Weight654.89 g/mol
Exact Mass654.36
IUPAC Name4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
SMILESCCn1nc(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(CC2CCC[C@@H]2c2cccc(F)c2)CC1.CNC(C(=O)O)C(C)C
InChIInChI=1S/C30H38FN3O2S.C6H13NO2/c1-3-34-30(20-27(32-34)18-22-10-12-28(13-11-22)37(2,35)36)23-14-16-33(17-15-23)21-25-7-5-9-29(25)24-6-4-8-26(31)19-24;1-4(2)5(7-3)6(8)9/h4,6,8,10-13,19-20,23,25,29H,3,5,7,9,14-18,21H2,1-2H3;4-5,7H,1-3H3,(H,8,9)/t25?,29-;/m1./s1
InChIKeyGVVWPJJSZWQFMV-BYNXYREKSA-N
XLogP6.11
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid with MolForge

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Related Compounds

4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
CID 142033543
(2R)-2-[(3S,4S)-3-[[4-[3-[[4-(benzenesulfonyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 516304
(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-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
(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-[(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
(2R)-2-[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 10348931
(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
2-[[(3S,4S)-3-[[4-[3-[(3,4-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-3-methylbutanoic acid
CID 59076724
(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid (CID 142033452) is 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid is CCn1nc(Cc2ccc(S(C)(=O)=O)cc2)cc1C1CCN(CC2CCC[C@@H]2c2cccc(F)c2)CC1.CNC(C(=O)O)C(C)C.
What is the InChIKey of 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid?
The InChIKey is GVVWPJJSZWQFMV-BYNXYREKSA-N. The full InChI is InChI=1S/C30H38FN3O2S.C6H13NO2/c1-3-34-30(20-27(32-34)18-22-10-12-28(13-11-22)37(2,35)36)23-14-16-33(17-15-23)21-25-7-5-9-29(25)24-6-4-8-26(31)19-24;1-4(2)5(7-3)6(8)9/h4,6,8,10-13,19-20,23,25,29H,3,5,7,9,14-18,21H2,1-2H3;4-5,7H,1-3H3,(H,8,9)/t25?,29-;/m1./s1.
What are the key properties of 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid?
4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid has a molecular weight of 654.89 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-3-[(4-methylsulfonylphenyl)methyl]pyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 142033452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).