N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide

C16H16BrN3O — CID 158526402

IUPACN-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide
SMILESN#CC12CC(C(=O)NC3(c4ccc(Br)cn4)CCC3)(C1)C2
InChIInChI=1S/C16H16BrN3O/c17-11-2-3-12(19-6-11)16(4-1-5-16)20-13(21)15-7-14(8-15,9-15)10-18/h2-3,6H,1,4-5,7-9H2,(H,20,21)
InChIKeyHMVKJCOKXQKQME-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.03
Rot. Bonds3

About N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide

N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 158526402) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide
PubChem CID158526402
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC NameN-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide
SMILESN#CC12CC(C(=O)NC3(c4ccc(Br)cn4)CCC3)(C1)C2
InChIInChI=1S/C16H16BrN3O/c17-11-2-3-12(19-6-11)16(4-1-5-16)20-13(21)15-7-14(8-15,9-15)10-18/h2-3,6H,1,4-5,7-9H2,(H,20,21)
InChIKeyHMVKJCOKXQKQME-UHFFFAOYSA-N
XLogP3.03
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide (CID 158526402) is N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide is N#CC12CC(C(=O)NC3(c4ccc(Br)cn4)CCC3)(C1)C2.
What is the InChIKey of N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is HMVKJCOKXQKQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-11-2-3-12(19-6-11)16(4-1-5-16)20-13(21)15-7-14(8-15,9-15)10-18/h2-3,6H,1,4-5,7-9H2,(H,20,21).
What are the key properties of N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide?
N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-pyridinyl)cyclobutyl]-3-cyanobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 158526402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).