[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C14H18BrN3O — CID 166600752

IUPAC[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ncccc2Br)C1)N1CCCC1
InChIInChI=1S/C14H18BrN3O/c15-12-4-3-6-16-13(12)18-9-5-11(10-18)14(19)17-7-1-2-8-17/h3-4,6,11H,1-2,5,7-10H2
InChIKeySQZNXXMCBJXLQI-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.29
Rot. Bonds2

About [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 166600752) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID166600752
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(c2ncccc2Br)C1)N1CCCC1
InChIInChI=1S/C14H18BrN3O/c15-12-4-3-6-16-13(12)18-9-5-11(10-18)14(19)17-7-1-2-8-17/h3-4,6,11H,1-2,5,7-10H2
InChIKeySQZNXXMCBJXLQI-UHFFFAOYSA-N
XLogP2.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 166600752) is [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(c2ncccc2Br)C1)N1CCCC1.
What is the InChIKey of [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SQZNXXMCBJXLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-12-4-3-6-16-13(12)18-9-5-11(10-18)14(19)17-7-1-2-8-17/h3-4,6,11H,1-2,5,7-10H2.
What are the key properties of [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 324.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 166600752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).