1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide

C15H20BrN3O2 — CID 171992718

IUPAC1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCOCC1)C1CCN(c2ccc(Br)cn2)C1
InChIInChI=1S/C15H20BrN3O2/c16-12-1-2-14(17-9-12)19-6-3-11(10-19)15(20)18-13-4-7-21-8-5-13/h1-2,9,11,13H,3-8,10H2,(H,18,20)
InChIKeyIGSIJSMDGULTLJ-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.97
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide

1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide (PubChem CID 171992718) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
PubChem CID171992718
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCOCC1)C1CCN(c2ccc(Br)cn2)C1
InChIInChI=1S/C15H20BrN3O2/c16-12-1-2-14(17-9-12)19-6-3-11(10-19)15(20)18-13-4-7-21-8-5-13/h1-2,9,11,13H,3-8,10H2,(H,18,20)
InChIKeyIGSIJSMDGULTLJ-UHFFFAOYSA-N
XLogP1.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide (CID 171992718) is 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide is O=C(NC1CCOCC1)C1CCN(c2ccc(Br)cn2)C1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is IGSIJSMDGULTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c16-12-1-2-14(17-9-12)19-6-3-11(10-19)15(20)18-13-4-7-21-8-5-13/h1-2,9,11,13H,3-8,10H2,(H,18,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide?
1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 354.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-N-(oxan-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 171992718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).