3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine

C18H26FN5O — CID 44556203

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine
SMILESCC(C)(CCCCF)c1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C18H26FN5O/c1-18(2,6-3-4-7-19)17-12-24(23-22-17)15-9-16(11-20-10-15)25-13-14-5-8-21-14/h9-12,14,21H,3-8,13H2,1-2H3/t14-/m0/s1
InChIKeyGBCOYUUVRRXIFE-AWEZNQCLSA-N
MW347.44 g/mol
LogP2.82
Rot. Bonds9

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine

3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine (PubChem CID 44556203) has the molecular formula C18H26FN5O and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine
PubChem CID44556203
Molecular FormulaC18H26FN5O
Molecular Weight347.44 g/mol
Exact Mass347.21
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine
SMILESCC(C)(CCCCF)c1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C18H26FN5O/c1-18(2,6-3-4-7-19)17-12-24(23-22-17)15-9-16(11-20-10-15)25-13-14-5-8-21-14/h9-12,14,21H,3-8,13H2,1-2H3/t14-/m0/s1
InChIKeyGBCOYUUVRRXIFE-AWEZNQCLSA-N
XLogP2.82
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine (CID 44556203) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine is CC(C)(CCCCF)c1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine?
The InChIKey is GBCOYUUVRRXIFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26FN5O/c1-18(2,6-3-4-7-19)17-12-24(23-22-17)15-9-16(11-20-10-15)25-13-14-5-8-21-14/h9-12,14,21H,3-8,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine has a molecular weight of 347.44 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine is sourced from PubChem (CID 44556203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).