2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid

C34H44N4O2 — CID 70126698

IUPAC2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C3(CC(=O)O)CCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C34H44N4O2/c1-2-38-32(21-30(35-38)20-26-10-5-3-6-11-26)28-14-18-36(19-15-28)23-29-24-37(34(16-9-17-34)22-33(39)40)25-31(29)27-12-7-4-8-13-27/h3-8,10-13,21,28-29,31H,2,9,14-20,22-25H2,1H3,(H,39,40)/t29-,31+/m0/s1
InChIKeySJYDIYTZYCQZFM-IGYGKHONSA-N
MW540.75 g/mol
LogP5.79
Rot. Bonds10

About 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid

2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid (PubChem CID 70126698) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid
PubChem CID70126698
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C3(CC(=O)O)CCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C34H44N4O2/c1-2-38-32(21-30(35-38)20-26-10-5-3-6-11-26)28-14-18-36(19-15-28)23-29-24-37(34(16-9-17-34)22-33(39)40)25-31(29)27-12-7-4-8-13-27/h3-8,10-13,21,28-29,31H,2,9,14-20,22-25H2,1H3,(H,39,40)/t29-,31+/m0/s1
InChIKeySJYDIYTZYCQZFM-IGYGKHONSA-N
XLogP5.79
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
CID 516363
3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664134
2-[[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-cyclohexylamino]acetic acid
CID 59076705
2-[3-[[4-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20664349
4-(3-benzyl-1-ethylpyrazol-5-yl)-1-ethylpiperidine
CID 142020526
(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-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-(pyridin-3-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]acetic acid
CID 59959047
2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 90810468
(2Z)-2-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 59904564
(2Z)-2-[(4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentylidene]-3-cyclopropylpropanoic acid
CID 142033820
2-[1-[3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]cyclohexyl]acetic acid
CID 70124910
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid (CID 70126698) is 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C3(CC(=O)O)CCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid?
The InChIKey is SJYDIYTZYCQZFM-IGYGKHONSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-2-38-32(21-30(35-38)20-26-10-5-3-6-11-26)28-14-18-36(19-15-28)23-29-24-37(34(16-9-17-34)22-33(39)40)25-31(29)27-12-7-4-8-13-27/h3-8,10-13,21,28-29,31H,2,9,14-20,22-25H2,1H3,(H,39,40)/t29-,31+/m0/s1.
What are the key properties of 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid?
2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid has a molecular weight of 540.75 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]cyclobutyl]acetic acid is sourced from PubChem (CID 70126698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).