3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine

C16H12F6N4O — CID 158187767

IUPAC3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine
SMILESC[C@H](Oc1ncc(-c2ccn3nnc(C(C)(F)F)c3c2)cc1F)C(F)(F)F
InChIInChI=1S/C16H12F6N4O/c1-8(16(20,21)22)27-14-11(17)5-10(7-23-14)9-3-4-26-12(6-9)13(24-25-26)15(2,18)19/h3-8H,1-2H3/t8-/m0/s1
InChIKeyHHRSDIWGLOKJBV-QMMMGPOBSA-N
MW390.29 g/mol
LogP4.37
Rot. Bonds4

About 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine

3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine (PubChem CID 158187767) has the molecular formula C16H12F6N4O and a molecular weight of 390.29 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine
PubChem CID158187767
Molecular FormulaC16H12F6N4O
Molecular Weight390.29 g/mol
Exact Mass390.09
IUPAC Name3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine
SMILESC[C@H](Oc1ncc(-c2ccn3nnc(C(C)(F)F)c3c2)cc1F)C(F)(F)F
InChIInChI=1S/C16H12F6N4O/c1-8(16(20,21)22)27-14-11(17)5-10(7-23-14)9-3-4-26-12(6-9)13(24-25-26)15(2,18)19/h3-8H,1-2H3/t8-/m0/s1
InChIKeyHHRSDIWGLOKJBV-QMMMGPOBSA-N
XLogP4.37
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine?
The IUPAC name of 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine (CID 158187767) is 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine is C[C@H](Oc1ncc(-c2ccn3nnc(C(C)(F)F)c3c2)cc1F)C(F)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine?
The InChIKey is HHRSDIWGLOKJBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12F6N4O/c1-8(16(20,21)22)27-14-11(17)5-10(7-23-14)9-3-4-26-12(6-9)13(24-25-26)15(2,18)19/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine?
3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine has a molecular weight of 390.29 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]triazolo[1,5-a]pyridine is sourced from PubChem (CID 158187767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).