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

C20H19F3N4O2 — CID 118267321

IUPAC(E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)COc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O2/c1-11(2)10-29-18-7-13(6-16(27-18)20(21,22)23)14-5-15-12(3-4-17(24)28)8-25-19(15)26-9-14/h3-9,11H,10H2,1-2H3,(H2,24,28)(H,25,26)/b4-3+
InChIKeyFBJQYWFLCDRQOZ-ONEGZZNKSA-N
MW404.39 g/mol
LogP4.18
Rot. Bonds6

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

(E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267321) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267321
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)COc1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O2/c1-11(2)10-29-18-7-13(6-16(27-18)20(21,22)23)14-5-15-12(3-4-17(24)28)8-25-19(15)26-9-14/h3-9,11H,10H2,1-2H3,(H2,24,28)(H,25,26)/b4-3+
InChIKeyFBJQYWFLCDRQOZ-ONEGZZNKSA-N
XLogP4.18
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[2-methyl-6-(2-methylpropoxy)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705566
(E)-3-[5-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267319
(E)-3-[5-[6-(2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264214
(E)-3-[5-[4-[(1S)-1-hydroxyethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267555
(E)-3-[5-[4-[(1R)-1-hydroxyethyl]-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267552
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
(E)-3-[5-(3-methyl-5-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705573
(E)-3-[2-[2-(2-methylpropyl)-6-(trifluoromethyl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267791
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 118264192
(E)-3-[5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267574
(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267989

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267321) is (E)-3-[5-[2-(2-methylpropoxy)-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-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is CC(C)COc1cc(-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-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is FBJQYWFLCDRQOZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-11(2)10-29-18-7-13(6-16(27-18)20(21,22)23)14-5-15-12(3-4-17(24)28)8-25-19(15)26-9-14/h3-9,11H,10H2,1-2H3,(H2,24,28)(H,25,26)/b4-3+.
What are the key properties of (E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 404.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(2-methylpropoxy)-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).