tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate

C15H21FN6O2 — CID 166859864

IUPACtert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
SMILESCn1cnc(-c2ccc(F)c(NCCNC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C15H21FN6O2/c1-15(2,3)24-14(23)18-8-7-17-12-10(16)5-6-11(20-12)13-19-9-22(4)21-13/h5-6,9H,7-8H2,1-4H3,(H,17,20)(H,18,23)
InChIKeyINNCHTHUIJKSNG-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate (PubChem CID 166859864) has the molecular formula C15H21FN6O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
PubChem CID166859864
Molecular FormulaC15H21FN6O2
Molecular Weight336.37 g/mol
Exact Mass336.17
IUPAC Nametert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
SMILESCn1cnc(-c2ccc(F)c(NCCNC(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C15H21FN6O2/c1-15(2,3)24-14(23)18-8-7-17-12-10(16)5-6-11(20-12)13-19-9-22(4)21-13/h5-6,9H,7-8H2,1-4H3,(H,17,20)(H,18,23)
InChIKeyINNCHTHUIJKSNG-UHFFFAOYSA-N
XLogP1.95
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
CID 115714879
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[2-[4-(tetrazol-1-yl)anilino]ethyl]carbamate
CID 103818149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate (CID 166859864) is tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate is Cn1cnc(-c2ccc(F)c(NCCNC(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate?
The InChIKey is INNCHTHUIJKSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN6O2/c1-15(2,3)24-14(23)18-8-7-17-12-10(16)5-6-11(20-12)13-19-9-22(4)21-13/h5-6,9H,7-8H2,1-4H3,(H,17,20)(H,18,23).
What are the key properties of tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate has a molecular weight of 336.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate is sourced from PubChem (CID 166859864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).