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

C18H17FN4O3 — CID 118267837

IUPAC(E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCOCCn1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(F)c1=O
InChIInChI=1S/C18H17FN4O3/c1-26-5-4-23-10-13(7-15(19)18(23)25)12-6-14-11(2-3-16(20)24)8-21-17(14)22-9-12/h2-3,6-10H,4-5H2,1H3,(H2,20,24)(H,21,22)/b3-2+
InChIKeyRAEUAPUVGKJANZ-NSCUHMNNSA-N
MW356.36 g/mol
LogP1.68
Rot. Bonds6

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

(E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267837) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267837
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name(E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCOCCn1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(F)c1=O
InChIInChI=1S/C18H17FN4O3/c1-26-5-4-23-10-13(7-15(19)18(23)25)12-6-14-11(2-3-16(20)24)8-21-17(14)22-9-12/h2-3,6-10H,4-5H2,1H3,(H2,20,24)(H,21,22)/b3-2+
InChIKeyRAEUAPUVGKJANZ-NSCUHMNNSA-N
XLogP1.68
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 69990516
CID 69990516
CID 135962806
CID 135962806
CID 135962807
CID 135962807
CID 135962822
CID 135962822
CID 135962829
CID 135962829
CID 135962835
CID 135962835
CID 135962844
CID 135962844
CID 135962852
CID 135962852
CID 135962854
CID 135962854
CID 135962857
CID 135962857
CID 168278162
CID 168278162
CID 57392258
CID 57392258

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118267837) is (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is COCCn1cc(-c2cnc3[nH]cc(/C=C/C(N)=O)c3c2)cc(F)c1=O.
What is the InChIKey of (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is RAEUAPUVGKJANZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-26-5-4-23-10-13(7-15(19)18(23)25)12-6-14-11(2-3-16(20)24)8-21-17(14)22-9-12/h2-3,6-10H,4-5H2,1H3,(H2,20,24)(H,21,22)/b3-2+.
What are the key properties of (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 356.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-fluoro-1-(2-methoxyethyl)-6-oxo-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).