tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate

C17H19BrFN3O2 — CID 58259243

IUPACtert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate
SMILESCc1ccncc1CN(C(=O)OC(C)(C)C)c1ccc(Br)c(F)n1
InChIInChI=1S/C17H19BrFN3O2/c1-11-7-8-20-9-12(11)10-22(16(23)24-17(2,3)4)14-6-5-13(18)15(19)21-14/h5-9H,10H2,1-4H3
InChIKeySOBIFBPSEYCQHV-UHFFFAOYSA-N
MW396.26 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate

tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate (PubChem CID 58259243) has the molecular formula C17H19BrFN3O2 and a molecular weight of 396.26 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate
PubChem CID58259243
Molecular FormulaC17H19BrFN3O2
Molecular Weight396.26 g/mol
Exact Mass395.06
IUPAC Nametert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate
SMILESCc1ccncc1CN(C(=O)OC(C)(C)C)c1ccc(Br)c(F)n1
InChIInChI=1S/C17H19BrFN3O2/c1-11-7-8-20-9-12(11)10-22(16(23)24-17(2,3)4)14-6-5-13(18)15(19)21-14/h5-9H,10H2,1-4H3
InChIKeySOBIFBPSEYCQHV-UHFFFAOYSA-N
XLogP4.63
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate (CID 58259243) is tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate is Cc1ccncc1CN(C(=O)OC(C)(C)C)c1ccc(Br)c(F)n1.
What is the InChIKey of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate?
The InChIKey is SOBIFBPSEYCQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O2/c1-11-7-8-20-9-12(11)10-22(16(23)24-17(2,3)4)14-6-5-13(18)15(19)21-14/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate?
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate has a molecular weight of 396.26 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 58259243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).