3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C16H13F5N4 — CID 175651656

IUPAC3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1cc(N2CC3CC(C2)N3c2ncc(C(F)(F)F)cc2F)ccn1
InChIInChI=1S/C16H13F5N4/c17-13-3-9(16(19,20)21)6-23-15(13)25-11-4-12(25)8-24(7-11)10-1-2-22-14(18)5-10/h1-3,5-6,11-12H,4,7-8H2
InChIKeyQODASLGZOPIVBL-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.24
Rot. Bonds2

About 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175651656) has the molecular formula C16H13F5N4 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID175651656
Molecular FormulaC16H13F5N4
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1cc(N2CC3CC(C2)N3c2ncc(C(F)(F)F)cc2F)ccn1
InChIInChI=1S/C16H13F5N4/c17-13-3-9(16(19,20)21)6-23-15(13)25-11-4-12(25)8-24(7-11)10-1-2-22-14(18)5-10/h1-3,5-6,11-12H,4,7-8H2
InChIKeyQODASLGZOPIVBL-UHFFFAOYSA-N
XLogP3.24
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 175651656) is 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is Fc1cc(N2CC3CC(C2)N3c2ncc(C(F)(F)F)cc2F)ccn1.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is QODASLGZOPIVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4/c17-13-3-9(16(19,20)21)6-23-15(13)25-11-4-12(25)8-24(7-11)10-1-2-22-14(18)5-10/h1-3,5-6,11-12H,4,7-8H2.
What are the key properties of 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?
3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 356.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pyridinyl)-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 175651656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).