(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C20H19F3N4O — CID 118267319

IUPAC(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O/c1-11(2)5-15-6-13(8-17(27-15)20(21,22)23)14-7-16-12(3-4-18(24)28)9-25-19(16)26-10-14/h3-4,6-11H,5H2,1-2H3,(H2,24,28)(H,25,26)/b4-3+
InChIKeyXSXDFQTUIBIAJK-ONEGZZNKSA-N
MW388.39 g/mol
LogP4.34
Rot. Bonds5

About (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267319) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267319
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O/c1-11(2)5-15-6-13(8-17(27-15)20(21,22)23)14-7-16-12(3-4-18(24)28)9-25-19(16)26-10-14/h3-4,6-11H,5H2,1-2H3,(H2,24,28)(H,25,26)/b4-3+
InChIKeyXSXDFQTUIBIAJK-ONEGZZNKSA-N
XLogP4.34
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267319) is (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is CC(C)Cc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(C(F)(F)F)n1.
What is the InChIKey of (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is XSXDFQTUIBIAJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-11(2)5-15-6-13(8-17(27-15)20(21,22)23)14-7-16-12(3-4-18(24)28)9-25-19(16)26-10-14/h3-4,6-11H,5H2,1-2H3,(H2,24,28)(H,25,26)/b4-3+.
What are the key properties of (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 388.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).