tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate

C26H23F3N4O5 — CID 130297291

IUPACtert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(C#N)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)nc1)C3
InChIInChI=1S/C26H23F3N4O5/c1-25(2,3)38-19(34)11-32-23(36)20-22(35)17-7-13(9-30)6-15-8-16(12-33(21(15)17)24(20)37)14-4-5-18(31-10-14)26(27,28)29/h4-7,10,16,35H,8,11-12H2,1-3H3,(H,32,36)
InChIKeyANPGDAWJHMDZAW-UHFFFAOYSA-N
MW528.49 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate

tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate (PubChem CID 130297291) has the molecular formula C26H23F3N4O5 and a molecular weight of 528.49 g/mol. Its IUPAC name is tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate
PubChem CID130297291
Molecular FormulaC26H23F3N4O5
Molecular Weight528.49 g/mol
Exact Mass528.16
IUPAC Nametert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(C#N)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)nc1)C3
InChIInChI=1S/C26H23F3N4O5/c1-25(2,3)38-19(34)11-32-23(36)20-22(35)17-7-13(9-30)6-15-8-16(12-33(21(15)17)24(20)37)14-4-5-18(31-10-14)26(27,28)29/h4-7,10,16,35H,8,11-12H2,1-3H3,(H,32,36)
InChIKeyANPGDAWJHMDZAW-UHFFFAOYSA-N
XLogP3.40
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate (CID 130297291) is tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cc(C#N)cc3c2n(c1=O)CC(c1ccc(C(F)(F)F)nc1)C3.
What is the InChIKey of tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate?
The InChIKey is ANPGDAWJHMDZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O5/c1-25(2,3)38-19(34)11-32-23(36)20-22(35)17-7-13(9-30)6-15-8-16(12-33(21(15)17)24(20)37)14-4-5-18(31-10-14)26(27,28)29/h4-7,10,16,35H,8,11-12H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate?
tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate has a molecular weight of 528.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate is sourced from PubChem (CID 130297291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).