tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate

C16H17BrFN3O2 — CID 146253269

IUPACtert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cc(F)c(Br)cn2)cn1
InChIInChI=1S/C16H17BrFN3O2/c1-16(2,3)23-15(22)21(4)14-6-5-10(8-20-14)13-7-12(18)11(17)9-19-13/h5-9H,1-4H3
InChIKeyFQXNWMVAEKMDMC-UHFFFAOYSA-N
MW382.23 g/mol
LogP4.42
Rot. Bonds2

About tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate (PubChem CID 146253269) has the molecular formula C16H17BrFN3O2 and a molecular weight of 382.23 g/mol. Its IUPAC name is tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate
PubChem CID146253269
Molecular FormulaC16H17BrFN3O2
Molecular Weight382.23 g/mol
Exact Mass381.05
IUPAC Nametert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cc(F)c(Br)cn2)cn1
InChIInChI=1S/C16H17BrFN3O2/c1-16(2,3)23-15(22)21(4)14-6-5-10(8-20-14)13-7-12(18)11(17)9-19-13/h5-9H,1-4H3
InChIKeyFQXNWMVAEKMDMC-UHFFFAOYSA-N
XLogP4.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate (CID 146253269) is tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2cc(F)c(Br)cn2)cn1.
What is the InChIKey of tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate?
The InChIKey is FQXNWMVAEKMDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O2/c1-16(2,3)23-15(22)21(4)14-6-5-10(8-20-14)13-7-12(18)11(17)9-19-13/h5-9H,1-4H3.
What are the key properties of tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate?
tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate has a molecular weight of 382.23 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(5-bromo-4-fluoro-2-pyridinyl)-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 146253269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).