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

C19H28FN5O — CID 44556261

IUPAC3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
SMILESCN1CC[C@H]1COc1cncc(-n2cc(C(C)(C)CCCCF)nn2)c1
InChIInChI=1S/C19H28FN5O/c1-19(2,7-4-5-8-20)18-13-25(23-22-18)16-10-17(12-21-11-16)26-14-15-6-9-24(15)3/h10-13,15H,4-9,14H2,1-3H3/t15-/m0/s1
InChIKeyJFCDBOAJGVYAHY-HNNXBMFYSA-N
MW361.47 g/mol
LogP3.16
Rot. Bonds9

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

3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine (PubChem CID 44556261) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
PubChem CID44556261
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
SMILESCN1CC[C@H]1COc1cncc(-n2cc(C(C)(C)CCCCF)nn2)c1
InChIInChI=1S/C19H28FN5O/c1-19(2,7-4-5-8-20)18-13-25(23-22-18)16-10-17(12-21-11-16)26-14-15-6-9-24(15)3/h10-13,15H,4-9,14H2,1-3H3/t15-/m0/s1
InChIKeyJFCDBOAJGVYAHY-HNNXBMFYSA-N
XLogP3.16
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
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-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine (CID 44556261) is 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine is CN1CC[C@H]1COc1cncc(-n2cc(C(C)(C)CCCCF)nn2)c1.
What is the InChIKey of 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
The InChIKey is JFCDBOAJGVYAHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-19(2,7-4-5-8-20)18-13-25(23-22-18)16-10-17(12-21-11-16)26-14-15-6-9-24(15)3/h10-13,15H,4-9,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine?
3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine has a molecular weight of 361.47 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 44556261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).