3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid

C33H43FN4O2 — CID 512884

IUPAC3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC(C)(C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(23-33(2,3)32(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,25,27,30H,4,13-17,20-23H2,1-3H3,(H,39,40)/t27-,30+/m0/s1
InChIKeyGCBOVTAXWQVIAZ-BHBYDHKZSA-N
MW546.73 g/mol
LogP5.64
Rot. Bonds10

About 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid

3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 512884) has the molecular formula C33H43FN4O2 and a molecular weight of 546.73 g/mol. Its IUPAC name is 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID512884
Molecular FormulaC33H43FN4O2
Molecular Weight546.73 g/mol
Exact Mass546.34
IUPAC Name3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC(C)(C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(23-33(2,3)32(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,25,27,30H,4,13-17,20-23H2,1-3H3,(H,39,40)/t27-,30+/m0/s1
InChIKeyGCBOVTAXWQVIAZ-BHBYDHKZSA-N
XLogP5.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid (CID 512884) is 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid is CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(CC(C)(C)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is GCBOVTAXWQVIAZ-BHBYDHKZSA-N. The full InChI is InChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(23-33(2,3)32(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,25,27,30H,4,13-17,20-23H2,1-3H3,(H,39,40)/t27-,30+/m0/s1.
What are the key properties of 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid?
3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 546.73 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 512884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).