tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H20FN5O2 — CID 58945857

IUPACtert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIInChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-6-12(7-10-22)13-11-23(21-20-13)14-5-4-8-19-15(14)18/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyZRTNJRCIORVNRB-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58945857) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58945857
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIInChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-6-12(7-10-22)13-11-23(21-20-13)14-5-4-8-19-15(14)18/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyZRTNJRCIORVNRB-UHFFFAOYSA-N
XLogP2.83
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58945857) is tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZRTNJRCIORVNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-6-12(7-10-22)13-11-23(21-20-13)14-5-4-8-19-15(14)18/h4-6,8,11H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58945857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).