3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine

C19H26F3N5O — CID 44556205

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine
SMILESCC(C)(CCCCC(F)(F)F)c1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C19H26F3N5O/c1-18(2,6-3-4-7-19(20,21)22)17-12-27(26-25-17)15-9-16(11-23-10-15)28-13-14-5-8-24-14/h9-12,14,24H,3-8,13H2,1-2H3/t14-/m0/s1
InChIKeyWQDSXHXBHXULKV-AWEZNQCLSA-N
MW397.45 g/mol
LogP3.80
Rot. Bonds9

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine

3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine (PubChem CID 44556205) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine
PubChem CID44556205
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine
SMILESCC(C)(CCCCC(F)(F)F)c1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1
InChIInChI=1S/C19H26F3N5O/c1-18(2,6-3-4-7-19(20,21)22)17-12-27(26-25-17)15-9-16(11-23-10-15)28-13-14-5-8-24-14/h9-12,14,24H,3-8,13H2,1-2H3/t14-/m0/s1
InChIKeyWQDSXHXBHXULKV-AWEZNQCLSA-N
XLogP3.80
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.80
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-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine (CID 44556205) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine is CC(C)(CCCCC(F)(F)F)c1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine?
The InChIKey is WQDSXHXBHXULKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-18(2,6-3-4-7-19(20,21)22)17-12-27(26-25-17)15-9-16(11-23-10-15)28-13-14-5-8-24-14/h9-12,14,24H,3-8,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine has a molecular weight of 397.45 g/mol, XLogP of 3.80, 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-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine is sourced from PubChem (CID 44556205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).