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

C17H20FN5O2 — CID 44588463

IUPACtert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3ncccc3F)nn2)CC1
InChIInChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-6-12(7-10-22)14-11-23(21-20-14)15-13(18)5-4-8-19-15/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyRKNNQMRATSYLMB-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.83
Rot. Bonds2

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

tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 44588463) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID44588463
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3ncccc3F)nn2)CC1
InChIInChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-6-12(7-10-22)14-11-23(21-20-14)15-13(18)5-4-8-19-15/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyRKNNQMRATSYLMB-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

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

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Related Compounds

Ftidc
CID 11245287
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11674352
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11695894
tert-Butyl-4-[1-pyridin-2-yl-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxylate
CID 44588460
tert-Butyl 4-[1-(pyridin-3-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588461
tert-butyl 4-[1-(pyridin-4-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588462
tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44588464
4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 53316848
tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 25147704
tert-butyl 4-[1-(2-fluoropyridin-3-yl)-1H-[1,2,3]-triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 58945857
US20240246937, Example 259
CID 166103303
US20240246937, Example 235
CID 172429903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 44588463) is tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ncccc3F)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RKNNQMRATSYLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-6-12(7-10-22)14-11-23(21-20-14)15-13(18)5-4-8-19-15/h4-6,8,11H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(3-fluoro-2-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-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 44588463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).