tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C17H24FN7O2 — CID 154766958

IUPACtert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2n[nH]c(CNc3ncc(F)cn3)n2)CC1
InChIInChI=1S/C17H24FN7O2/c1-17(2,3)27-16(26)25-6-4-11(5-7-25)14-22-13(23-24-14)10-21-15-19-8-12(18)9-20-15/h8-9,11H,4-7,10H2,1-3H3,(H,19,20,21)(H,22,23,24)
InChIKeyWQWHYNOTUAEVFB-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 154766958) has the molecular formula C17H24FN7O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID154766958
Molecular FormulaC17H24FN7O2
Molecular Weight377.42 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2n[nH]c(CNc3ncc(F)cn3)n2)CC1
InChIInChI=1S/C17H24FN7O2/c1-17(2,3)27-16(26)25-6-4-11(5-7-25)14-22-13(23-24-14)10-21-15-19-8-12(18)9-20-15/h8-9,11H,4-7,10H2,1-3H3,(H,19,20,21)(H,22,23,24)
InChIKeyWQWHYNOTUAEVFB-UHFFFAOYSA-N
XLogP2.46
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 154766958) is tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2n[nH]c(CNc3ncc(F)cn3)n2)CC1.
What is the InChIKey of tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is WQWHYNOTUAEVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN7O2/c1-17(2,3)27-16(26)25-6-4-11(5-7-25)14-22-13(23-24-14)10-21-15-19-8-12(18)9-20-15/h8-9,11H,4-7,10H2,1-3H3,(H,19,20,21)(H,22,23,24).
What are the key properties of tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 377.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[(5-fluoropyrimidin-2-yl)amino]methyl]-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154766958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).