tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate

C25H24FN3O2 — CID 70120375

IUPACtert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CC(c1ccc(F)cc1)c1cccc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H24FN3O2/c1-25(2,3)31-24(30)15-21(18-9-11-19(26)12-10-18)22-5-4-6-23(29-22)28-20-13-7-17(16-27)8-14-20/h4-14,21H,15H2,1-3H3,(H,28,29)
InChIKeyKRQYHVODZPYWIH-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate

tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate (PubChem CID 70120375) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate
PubChem CID70120375
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Nametert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CC(c1ccc(F)cc1)c1cccc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C25H24FN3O2/c1-25(2,3)31-24(30)15-21(18-9-11-19(26)12-10-18)22-5-4-6-23(29-22)28-20-13-7-17(16-27)8-14-20/h4-14,21H,15H2,1-3H3,(H,28,29)
InChIKeyKRQYHVODZPYWIH-UHFFFAOYSA-N
XLogP5.70
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate (CID 70120375) is tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate is CC(C)(C)OC(=O)CC(c1ccc(F)cc1)c1cccc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate?
The InChIKey is KRQYHVODZPYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-25(2,3)31-24(30)15-21(18-9-11-19(26)12-10-18)22-5-4-6-23(29-22)28-20-13-7-17(16-27)8-14-20/h4-14,21H,15H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate?
tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate has a molecular weight of 417.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 70120375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).