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

C21H32FN5O — CID 70952188

IUPAC3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine
SMILESCC(C)N1CC[C@H]1COc1cncc(-n2cc(C(C)(C)CCCCF)nn2)c1
InChIInChI=1S/C21H32FN5O/c1-16(2)26-10-7-17(26)15-28-19-11-18(12-23-13-19)27-14-20(24-25-27)21(3,4)8-5-6-9-22/h11-14,16-17H,5-10,15H2,1-4H3/t17-/m0/s1
InChIKeyZYDWDLYZBPFPSQ-KRWDZBQOSA-N
MW389.52 g/mol
LogP3.94
Rot. Bonds10

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

3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine (PubChem CID 70952188) has the molecular formula C21H32FN5O and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine
PubChem CID70952188
Molecular FormulaC21H32FN5O
Molecular Weight389.52 g/mol
Exact Mass389.26
IUPAC Name3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine
SMILESCC(C)N1CC[C@H]1COc1cncc(-n2cc(C(C)(C)CCCCF)nn2)c1
InChIInChI=1S/C21H32FN5O/c1-16(2)26-10-7-17(26)15-28-19-11-18(12-23-13-19)27-14-20(24-25-27)21(3,4)8-5-6-9-22/h11-14,16-17H,5-10,15H2,1-4H3/t17-/m0/s1
InChIKeyZYDWDLYZBPFPSQ-KRWDZBQOSA-N
XLogP3.94
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.94
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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Related Compounds

4-[1-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]triazol-4-yl]butan-1-ol
CID 70668920
US10071988, Example 561
CID 130309831
3-[4-(2-ethyl-5-fluoro-2-methylpentyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
CID 44555505
3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]pyridine
CID 44556203
3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(4-fluorobutyl)triazol-1-yl]pyridine
CID 44556204
3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine
CID 44556205
3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(7,7,7-trifluoro-2-methylheptan-2-yl)triazol-1-yl]pyridine
CID 44556207
3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
CID 44556260
3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-methylazetidin-2-yl]methoxy]pyridine
CID 44556261
3-[[(2S)-azetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
CID 44556263
3-[[(2S)-1-methylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
CID 44556264
3-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]-5-[4-(5,5,5-trifluoropentyl)triazol-1-yl]pyridine
CID 44556266

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine (CID 70952188) is 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine is CC(C)N1CC[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-propan-2-ylazetidin-2-yl]methoxy]pyridine?
The InChIKey is ZYDWDLYZBPFPSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32FN5O/c1-16(2)26-10-7-17(26)15-28-19-11-18(12-23-13-19)27-14-20(24-25-27)21(3,4)8-5-6-9-22/h11-14,16-17H,5-10,15H2,1-4H3/t17-/m0/s1.
What are the key properties of 3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine?
3-[4-(6-fluoro-2-methylhexan-2-yl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine has a molecular weight of 389.52 g/mol, XLogP of 3.94, 10 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-propan-2-ylazetidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 70952188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).