3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C17H16BrF3N4 — CID 172892125

IUPAC3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESFC(F)(F)c1ccc(N2C3CC2CN(Cc2ccc(Br)cn2)C3)cn1
InChIInChI=1S/C17H16BrF3N4/c18-11-1-2-12(22-6-11)8-24-9-14-5-15(10-24)25(14)13-3-4-16(23-7-13)17(19,20)21/h1-4,6-7,14-15H,5,8-10H2
InChIKeyYJBCJTDJVPJFAB-UHFFFAOYSA-N
MW413.24 g/mol
LogP3.72
Rot. Bonds3

About 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172892125) has the molecular formula C17H16BrF3N4 and a molecular weight of 413.24 g/mol. Its IUPAC name is 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172892125
Molecular FormulaC17H16BrF3N4
Molecular Weight413.24 g/mol
Exact Mass412.05
IUPAC Name3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESFC(F)(F)c1ccc(N2C3CC2CN(Cc2ccc(Br)cn2)C3)cn1
InChIInChI=1S/C17H16BrF3N4/c18-11-1-2-12(22-6-11)8-24-9-14-5-15(10-24)25(14)13-3-4-16(23-7-13)17(19,20)21/h1-4,6-7,14-15H,5,8-10H2
InChIKeyYJBCJTDJVPJFAB-UHFFFAOYSA-N
XLogP3.72
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 172892125) is 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is FC(F)(F)c1ccc(N2C3CC2CN(Cc2ccc(Br)cn2)C3)cn1.
What is the InChIKey of 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is YJBCJTDJVPJFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4/c18-11-1-2-12(22-6-11)8-24-9-14-5-15(10-24)25(14)13-3-4-16(23-7-13)17(19,20)21/h1-4,6-7,14-15H,5,8-10H2.
What are the key properties of 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 413.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-pyridinyl)methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172892125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).