tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate

C20H24F2N2O2 — CID 156551824

IUPACtert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(F)c(-c2nc(N)ccc2F)c1
InChIInChI=1S/C20H24F2N2O2/c1-19(2,3)26-18(25)20(4,5)11-12-6-7-14(21)13(10-12)17-15(22)8-9-16(23)24-17/h6-10H,11H2,1-5H3,(H2,23,24)
InChIKeyPOFQKMBOROGRRZ-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate

tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate (PubChem CID 156551824) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate
PubChem CID156551824
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Nametert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(F)c(-c2nc(N)ccc2F)c1
InChIInChI=1S/C20H24F2N2O2/c1-19(2,3)26-18(25)20(4,5)11-12-6-7-14(21)13(10-12)17-15(22)8-9-16(23)24-17/h6-10H,11H2,1-5H3,(H2,23,24)
InChIKeyPOFQKMBOROGRRZ-UHFFFAOYSA-N
XLogP4.52
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate (CID 156551824) is tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)Cc1ccc(F)c(-c2nc(N)ccc2F)c1.
What is the InChIKey of tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate?
The InChIKey is POFQKMBOROGRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c1-19(2,3)26-18(25)20(4,5)11-12-6-7-14(21)13(10-12)17-15(22)8-9-16(23)24-17/h6-10H,11H2,1-5H3,(H2,23,24).
What are the key properties of tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate?
tert-butyl 3-[3-(6-amino-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate has a molecular weight of 362.42 g/mol, XLogP of 4.52, 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-3-fluoro-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156551824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).