[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate

C16H19BrFN3O2 — CID 153314501

IUPAC[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(C)CC(C#N)(c2ncc(Br)cc2F)C1
InChIInChI=1S/C16H19BrFN3O2/c1-14(2,3)21-13(22)23-15(4)7-16(8-15,9-19)12-11(18)5-10(17)6-20-12/h5-6H,7-8H2,1-4H3,(H,21,22)
InChIKeyPAICMULDOMDLRU-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.82
Rot. Bonds2

About [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate

[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate (PubChem CID 153314501) has the molecular formula C16H19BrFN3O2 and a molecular weight of 384.25 g/mol. Its IUPAC name is [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate
PubChem CID153314501
Molecular FormulaC16H19BrFN3O2
Molecular Weight384.25 g/mol
Exact Mass383.06
IUPAC Name[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(C)CC(C#N)(c2ncc(Br)cc2F)C1
InChIInChI=1S/C16H19BrFN3O2/c1-14(2,3)21-13(22)23-15(4)7-16(8-15,9-19)12-11(18)5-10(17)6-20-12/h5-6H,7-8H2,1-4H3,(H,21,22)
InChIKeyPAICMULDOMDLRU-UHFFFAOYSA-N
XLogP3.82
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate (CID 153314501) is [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(C)CC(C#N)(c2ncc(Br)cc2F)C1.
What is the InChIKey of [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate?
The InChIKey is PAICMULDOMDLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3O2/c1-14(2,3)21-13(22)23-15(4)7-16(8-15,9-19)12-11(18)5-10(17)6-20-12/h5-6H,7-8H2,1-4H3,(H,21,22).
What are the key properties of [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate?
[3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate has a molecular weight of 384.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-3-fluoro-2-pyridinyl)-3-cyano-1-methylcyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 153314501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).