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

C17H20FN5O2 — CID 58945867

IUPACtert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccc(F)n3)nn2)CC1
InChIInChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-7-12(8-10-22)13-11-23(21-20-13)15-6-4-5-14(18)19-15/h4-7,11H,8-10H2,1-3H3
InChIKeyGNRYZQAQGNUHNR-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.83
Rot. Bonds2

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

tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58945867) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58945867
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccc(F)n3)nn2)CC1
InChIInChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-7-12(8-10-22)13-11-23(21-20-13)15-6-4-5-14(18)19-15/h4-7,11H,8-10H2,1-3H3
InChIKeyGNRYZQAQGNUHNR-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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Related Compounds

tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-oxazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 45141050
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
propyl 4-[1-(4-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58945831
N,2-dimethylpropan-2-amine;4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69462125
1-[4-[1-(2-fluorophenyl)triazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-3,3-dimethylbutan-1-one
CID 44588429
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139916466
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[5-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)phthalazin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171717351
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58945867) is tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cn(-c3cccc(F)n3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GNRYZQAQGNUHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-17(2,3)25-16(24)22-9-7-12(8-10-22)13-11-23(21-20-13)15-6-4-5-14(18)19-15/h4-7,11H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(6-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-(6-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58945867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).