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

C21H24BrN3O2 — CID 46902967

IUPACN-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
SMILESCCC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H24BrN3O2/c1-2-4-16-14-25(13-15-5-3-10-23-12-15)21(27)19(16)11-20(26)24-18-8-6-17(22)7-9-18/h3,5-10,12,16,19H,2,4,11,13-14H2,1H3,(H,24,26)/t16-,19+/m0/s1
InChIKeyZTZQJSHNMZMNTG-QFBILLFUSA-N
MW430.35 g/mol
LogP4.25
Rot. Bonds7

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

N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide (PubChem CID 46902967) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
PubChem CID46902967
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC NameN-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
SMILESCCC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H24BrN3O2/c1-2-4-16-14-25(13-15-5-3-10-23-12-15)21(27)19(16)11-20(26)24-18-8-6-17(22)7-9-18/h3,5-10,12,16,19H,2,4,11,13-14H2,1H3,(H,24,26)/t16-,19+/m0/s1
InChIKeyZTZQJSHNMZMNTG-QFBILLFUSA-N
XLogP4.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide (CID 46902967) is N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide is CCC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is ZTZQJSHNMZMNTG-QFBILLFUSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-2-4-16-14-25(13-15-5-3-10-23-12-15)21(27)19(16)11-20(26)24-18-8-6-17(22)7-9-18/h3,5-10,12,16,19H,2,4,11,13-14H2,1H3,(H,24,26)/t16-,19+/m0/s1.
What are the key properties of N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide?
N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 430.35 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(3R,4R)-2-oxo-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 46902967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).