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

C18H26FN5O — CID 44556317

IUPAC3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine
SMILESCC(C)N1CC[C@H]1COc1cncc(-n2cc(CCCCF)nn2)c1
InChIInChI=1S/C18H26FN5O/c1-14(2)23-8-6-16(23)13-25-18-9-17(10-20-11-18)24-12-15(21-22-24)5-3-4-7-19/h9-12,14,16H,3-8,13H2,1-2H3/t16-/m0/s1
InChIKeyJMRKXBVAYBBRSL-INIZCTEOSA-N
MW347.44 g/mol
LogP2.82
Rot. Bonds9

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

3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine (PubChem CID 44556317) has the molecular formula C18H26FN5O and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine
PubChem CID44556317
Molecular FormulaC18H26FN5O
Molecular Weight347.44 g/mol
Exact Mass347.21
IUPAC Name3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine
SMILESCC(C)N1CC[C@H]1COc1cncc(-n2cc(CCCCF)nn2)c1
InChIInChI=1S/C18H26FN5O/c1-14(2)23-8-6-16(23)13-25-18-9-17(10-20-11-18)24-12-15(21-22-24)5-3-4-7-19/h9-12,14,16H,3-8,13H2,1-2H3/t16-/m0/s1
InChIKeyJMRKXBVAYBBRSL-INIZCTEOSA-N
XLogP2.82
TPSA56.07 Ų
H-Bond Donors
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 ≤ 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-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine (CID 44556317) is 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine is CC(C)N1CC[C@H]1COc1cncc(-n2cc(CCCCF)nn2)c1.
What is the InChIKey of 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine?
The InChIKey is JMRKXBVAYBBRSL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26FN5O/c1-14(2)23-8-6-16(23)13-25-18-9-17(10-20-11-18)24-12-15(21-22-24)5-3-4-7-19/h9-12,14,16H,3-8,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine?
3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine has a molecular weight of 347.44 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorobutyl)triazol-1-yl]-5-[[(2S)-1-propan-2-ylazetidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 44556317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).