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

C35H55FN4O2 — CID 142033543

IUPAC4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
SMILESCCn1nc(CC2CCCCC2)cc1C1CCN(CC2CCC[C@@H]2c2cccc(F)c2)CC1.CNC(C(=O)O)C(C)C
InChIInChI=1S/C29H42FN3.C6H13NO2/c1-2-33-29(20-27(31-33)18-22-8-4-3-5-9-22)23-14-16-32(17-15-23)21-25-11-7-13-28(25)24-10-6-12-26(30)19-24;1-4(2)5(7-3)6(8)9/h6,10,12,19-20,22-23,25,28H,2-5,7-9,11,13-18,21H2,1H3;4-5,7H,1-3H3,(H,8,9)/t25?,28-;/m1./s1
InChIKeyPCWMTAVNMHWEJD-GYMGLUJESA-N
MW582.85 g/mol
LogP7.24
Rot. Bonds10

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

4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid (PubChem CID 142033543) has the molecular formula C35H55FN4O2 and a molecular weight of 582.85 g/mol. Its IUPAC name is 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
PubChem CID142033543
Molecular FormulaC35H55FN4O2
Molecular Weight582.85 g/mol
Exact Mass582.43
IUPAC Name4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid
SMILESCCn1nc(CC2CCCCC2)cc1C1CCN(CC2CCC[C@@H]2c2cccc(F)c2)CC1.CNC(C(=O)O)C(C)C
InChIInChI=1S/C29H42FN3.C6H13NO2/c1-2-33-29(20-27(31-33)18-22-8-4-3-5-9-22)23-14-16-32(17-15-23)21-25-11-7-13-28(25)24-10-6-12-26(30)19-24;1-4(2)5(7-3)6(8)9/h6,10,12,19-20,22-23,25,28H,2-5,7-9,11,13-18,21H2,1H3;4-5,7H,1-3H3,(H,8,9)/t25?,28-;/m1./s1
InChIKeyPCWMTAVNMHWEJD-GYMGLUJESA-N
XLogP7.24
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.85
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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-[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-[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)-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-[[(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,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-[[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-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-propoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516308
(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
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
(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 142033820

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid (CID 142033543) is 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid is CCn1nc(CC2CCCCC2)cc1C1CCN(CC2CCC[C@@H]2c2cccc(F)c2)CC1.CNC(C(=O)O)C(C)C.
What is the InChIKey of 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid?
The InChIKey is PCWMTAVNMHWEJD-GYMGLUJESA-N. The full InChI is InChI=1S/C29H42FN3.C6H13NO2/c1-2-33-29(20-27(31-33)18-22-8-4-3-5-9-22)23-14-16-32(17-15-23)21-25-11-7-13-28(25)24-10-6-12-26(30)19-24;1-4(2)5(7-3)6(8)9/h6,10,12,19-20,22-23,25,28H,2-5,7-9,11,13-18,21H2,1H3;4-5,7H,1-3H3,(H,8,9)/t25?,28-;/m1./s1.
What are the key properties of 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid?
4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid has a molecular weight of 582.85 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylmethyl)-1-ethylpyrazol-5-yl]-1-[[(2S)-2-(3-fluorophenyl)cyclopentyl]methyl]piperidine;3-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 142033543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).