tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate

C22H28BrFN4O2 — CID 166658870

IUPACtert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
SMILESCc1cc(F)cc(-c2cnc(N)c(Br)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H28BrFN4O2/c1-13-9-14(11-15(24)10-13)17-12-26-20(25)18(23)19(17)28-7-5-16(6-8-28)27-21(29)30-22(2,3)4/h9-12,16H,5-8H2,1-4H3,(H2,25,26)(H,27,29)
InChIKeyYADFZEFDTZNOHN-UHFFFAOYSA-N
MW479.39 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 166658870) has the molecular formula C22H28BrFN4O2 and a molecular weight of 479.39 g/mol. Its IUPAC name is tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
PubChem CID166658870
Molecular FormulaC22H28BrFN4O2
Molecular Weight479.39 g/mol
Exact Mass478.14
IUPAC Nametert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
SMILESCc1cc(F)cc(-c2cnc(N)c(Br)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H28BrFN4O2/c1-13-9-14(11-15(24)10-13)17-12-26-20(25)18(23)19(17)28-7-5-16(6-8-28)27-21(29)30-22(2,3)4/h9-12,16H,5-8H2,1-4H3,(H2,25,26)(H,27,29)
InChIKeyYADFZEFDTZNOHN-UHFFFAOYSA-N
XLogP5.03
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate (CID 166658870) is tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is Cc1cc(F)cc(-c2cnc(N)c(Br)c2N2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is YADFZEFDTZNOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrFN4O2/c1-13-9-14(11-15(24)10-13)17-12-26-20(25)18(23)19(17)28-7-5-16(6-8-28)27-21(29)30-22(2,3)4/h9-12,16H,5-8H2,1-4H3,(H2,25,26)(H,27,29).
What are the key properties of tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 479.39 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 166658870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).