tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

C24H27BrF2N2O2 — CID 123363925

IUPACtert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)C#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H27BrF2N2O2/c1-23(2,3)10-9-18-7-8-19(25)21(28-18)20(29-22(30)31-24(4,5)6)13-15-11-16(26)14-17(27)12-15/h7-8,11-12,14,20H,13H2,1-6H3,(H,29,30)
InChIKeyRWLKXTDOFZOCNY-UHFFFAOYSA-N
MW493.39 g/mol
LogP6.33
Rot. Bonds4

About tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 123363925) has the molecular formula C24H27BrF2N2O2 and a molecular weight of 493.39 g/mol. Its IUPAC name is tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID123363925
Molecular FormulaC24H27BrF2N2O2
Molecular Weight493.39 g/mol
Exact Mass492.12
IUPAC Nametert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)C#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H27BrF2N2O2/c1-23(2,3)10-9-18-7-8-19(25)21(28-18)20(29-22(30)31-24(4,5)6)13-15-11-16(26)14-17(27)12-15/h7-8,11-12,14,20H,13H2,1-6H3,(H,29,30)
InChIKeyRWLKXTDOFZOCNY-UHFFFAOYSA-N
XLogP6.33
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
[1-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376450
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290216
tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane
CID 162530480
tert-butyl N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123854994
[1-[3-bromo-6-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 121334134
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate
CID 90385642
tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 175285663
tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90376461
tert-butyl N-[2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(methanesulfinamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]carbamate
CID 144693736
4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
CID 144694190

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 123363925) is tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)C#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is RWLKXTDOFZOCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF2N2O2/c1-23(2,3)10-9-18-7-8-19(25)21(28-18)20(29-22(30)31-24(4,5)6)13-15-11-16(26)14-17(27)12-15/h7-8,11-12,14,20H,13H2,1-6H3,(H,29,30).
What are the key properties of tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 493.39 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 123363925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).