(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C16H15F3N4 — CID 163662937

IUPAC(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1cncc(-c2ccc3c(n2)N[C@@H]2CCCN3C2)c1
InChIInChI=1S/C16H15F3N4/c17-16(18,19)11-6-10(7-20-8-11)13-3-4-14-15(22-13)21-12-2-1-5-23(14)9-12/h3-4,6-8,12H,1-2,5,9H2,(H,21,22)/t12-/m1/s1
InChIKeyIVXYGXKZHFNGAO-GFCCVEGCSA-N
MW320.32 g/mol
LogP3.56
Rot. Bonds1

About (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 163662937) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID163662937
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESFC(F)(F)c1cncc(-c2ccc3c(n2)N[C@@H]2CCCN3C2)c1
InChIInChI=1S/C16H15F3N4/c17-16(18,19)11-6-10(7-20-8-11)13-3-4-14-15(22-13)21-12-2-1-5-23(14)9-12/h3-4,6-8,12H,1-2,5,9H2,(H,21,22)/t12-/m1/s1
InChIKeyIVXYGXKZHFNGAO-GFCCVEGCSA-N
XLogP3.56
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 159425606
CID 159425606
6-(5-methyl-3-pyridinyl)-3-pyrrolidin-1-yl-2-(trifluoromethyl)pyridine
CID 130473517
5,10-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine
CID 137401189
(9S)-N-(3-fluoro-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 158190852
ethane;5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145084771
(9S)-5-(1-cyclopropylpyrazol-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 121350793
tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
CID 159661165
[(6-methoxypyrimidin-4-yl)amino]-[(9S)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]methanol
CID 130437414
(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-10-yne
CID 148829440
pyrazin-2-amine;(9S)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxamide;sulfane;(9S)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 159655444
2,9-bis[3,5-bis(trifluoromethyl)phenyl]-1,10-phenanthroline
CID 23400643
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980

Frequently Asked Questions

What is the IUPAC name of (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 163662937) is (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is FC(F)(F)c1cncc(-c2ccc3c(n2)N[C@@H]2CCCN3C2)c1.
What is the InChIKey of (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is IVXYGXKZHFNGAO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15F3N4/c17-16(18,19)11-6-10(7-20-8-11)13-3-4-14-15(22-13)21-12-2-1-5-23(14)9-12/h3-4,6-8,12H,1-2,5,9H2,(H,21,22)/t12-/m1/s1.
What are the key properties of (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 320.32 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 163662937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).