2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide

C25H24BrN3O2 — CID 46902965

IUPAC2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide
SMILESO=C(C[C@H]1C(=O)N(Cc2cccnc2)C[C@@H]1Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O2/c26-21-8-10-22(11-9-21)28-24(30)14-23-20(13-18-5-2-1-3-6-18)17-29(25(23)31)16-19-7-4-12-27-15-19/h1-12,15,20,23H,13-14,16-17H2,(H,28,30)/t20-,23+/m0/s1
InChIKeyYNAGVMVXCQRHIZ-NZQKXSOJSA-N
MW478.39 g/mol
LogP4.69
Rot. Bonds7

About 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide

2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide (PubChem CID 46902965) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide
PubChem CID46902965
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Name2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide
SMILESO=C(C[C@H]1C(=O)N(Cc2cccnc2)C[C@@H]1Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C25H24BrN3O2/c26-21-8-10-22(11-9-21)28-24(30)14-23-20(13-18-5-2-1-3-6-18)17-29(25(23)31)16-19-7-4-12-27-15-19/h1-12,15,20,23H,13-14,16-17H2,(H,28,30)/t20-,23+/m0/s1
InChIKeyYNAGVMVXCQRHIZ-NZQKXSOJSA-N
XLogP4.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide (CID 46902965) is 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide is O=C(C[C@H]1C(=O)N(Cc2cccnc2)C[C@@H]1Cc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide?
The InChIKey is YNAGVMVXCQRHIZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c26-21-8-10-22(11-9-21)28-24(30)14-23-20(13-18-5-2-1-3-6-18)17-29(25(23)31)16-19-7-4-12-27-15-19/h1-12,15,20,23H,13-14,16-17H2,(H,28,30)/t20-,23+/m0/s1.
What are the key properties of 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide?
2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 478.39 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-benzyl-2-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 46902965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).