(E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C19H17F3N4O3 — CID 118267738

IUPAC(E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CCOCC(F)(F)F)c3)cc12
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)11-29-6-5-26-10-13(2-4-17(26)28)14-7-15-12(1-3-16(23)27)8-24-18(15)25-9-14/h1-4,7-10H,5-6,11H2,(H2,23,27)(H,24,25)/b3-1+
InChIKeySYEFSUPOBSIYHZ-HNQUOIGGSA-N
MW406.36 g/mol
LogP2.47
Rot. Bonds7

About (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267738) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267738
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name(E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CCOCC(F)(F)F)c3)cc12
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)11-29-6-5-26-10-13(2-4-17(26)28)14-7-15-12(1-3-16(23)27)8-24-18(15)25-9-14/h1-4,7-10H,5-6,11H2,(H2,23,27)(H,24,25)/b3-1+
InChIKeySYEFSUPOBSIYHZ-HNQUOIGGSA-N
XLogP2.47
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267738) is (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is NC(=O)/C=C/c1c[nH]c2ncc(-c3ccc(=O)n(CCOCC(F)(F)F)c3)cc12.
What is the InChIKey of (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is SYEFSUPOBSIYHZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c20-19(21,22)11-29-6-5-26-10-13(2-4-17(26)28)14-7-15-12(1-3-16(23)27)8-24-18(15)25-9-14/h1-4,7-10H,5-6,11H2,(H2,23,27)(H,24,25)/b3-1+.
What are the key properties of (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 406.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).