tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate

C20H23FN2O2 — CID 156551911

IUPACtert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1c#ccc(-c2ccc(F)c(N)n2)c1
InChIInChI=1S/C20H23FN2O2/c1-19(2,3)25-18(24)20(4,5)12-13-7-6-8-14(11-13)16-10-9-15(21)17(22)23-16/h8-11H,12H2,1-5H3,(H2,22,23)
InChIKeyRHLWGCXWHBAHGD-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate

tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate (PubChem CID 156551911) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate
PubChem CID156551911
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Nametert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1c#ccc(-c2ccc(F)c(N)n2)c1
InChIInChI=1S/C20H23FN2O2/c1-19(2,3)25-18(24)20(4,5)12-13-7-6-8-14(11-13)16-10-9-15(21)17(22)23-16/h8-11H,12H2,1-5H3,(H2,22,23)
InChIKeyRHLWGCXWHBAHGD-UHFFFAOYSA-N
XLogP3.98
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-[6-[4-(aminomethyl)anilino]-2-pyridinyl]-3-(4-fluorophenyl)propanoate
CID 70119962
Tert-butyl 3-[3-[3-[6-(methylamino)pyridin-2-yl]propyl]-2-oxoimidazol-1-yl]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 132055223
Methyl 3-[3-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-2,2-dimethylpropanoate
CID 156540976
3-[3-(6-Amino-5-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoic acid
CID 156541062
3-[3-[6-Amino-4-(trifluoromethyl)-2-pyridinyl]phenyl]-2,2-dimethylpropanoic acid
CID 156541274
3-[3-(6-Amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoic acid
CID 156541291
3-[3-(6-Amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoic acid
CID 156541303
Methyl 2-[4-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]-2-methylpropanoate
CID 156541318
3-[3-(6-Amino-3-fluoro-2-pyridinyl)phenyl]-2,2-dimethylpropanoic acid
CID 156541662
3-[3-(6-Amino-5-fluoro-2-pyridinyl)phenyl]-2,2-dimethylpropanoic acid
CID 156541690
Tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate
CID 156551552
Tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate
CID 156551824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate (CID 156551911) is tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)Cc1c#ccc(-c2ccc(F)c(N)n2)c1.
What is the InChIKey of tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate?
The InChIKey is RHLWGCXWHBAHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-19(2,3)25-18(24)20(4,5)12-13-7-6-8-14(11-13)16-10-9-15(21)17(22)23-16/h8-11H,12H2,1-5H3,(H2,22,23).
What are the key properties of tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate?
tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate has a molecular weight of 342.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(6-amino-5-fluoro-2-pyridinyl)cyclohexa-1,3-dien-5-yn-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156551911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).