(E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide

C24H21FN4O3 — CID 135238151

IUPAC(E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide
SMILESCOC/C=C/C(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1
InChIInChI=1S/C24H21FN4O3/c1-31-7-3-4-23(30)29-18-8-16(9-19(12-18)32-2)17-10-20-21(14-28-24(20)27-13-17)15-5-6-26-22(25)11-15/h3-6,8-14H,7H2,1-2H3,(H,27,28)(H,29,30)/b4-3+
InChIKeyWJJLXQVOXSHEKK-ONEGZZNKSA-N
MW432.46 g/mol
LogP4.58
Rot. Bonds7

About (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide

(E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide (PubChem CID 135238151) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide
PubChem CID135238151
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name(E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide
SMILESCOC/C=C/C(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1
InChIInChI=1S/C24H21FN4O3/c1-31-7-3-4-23(30)29-18-8-16(9-19(12-18)32-2)17-10-20-21(14-28-24(20)27-13-17)15-5-6-26-22(25)11-15/h3-6,8-14H,7H2,1-2H3,(H,27,28)(H,29,30)/b4-3+
InChIKeyWJJLXQVOXSHEKK-ONEGZZNKSA-N
XLogP4.58
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide?
The IUPAC name of (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide (CID 135238151) is (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide.
What is the SMILES notation for (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide?
The canonical SMILES for (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide is COC/C=C/C(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1.
What is the InChIKey of (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide?
The InChIKey is WJJLXQVOXSHEKK-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-31-7-3-4-23(30)29-18-8-16(9-19(12-18)32-2)17-10-20-21(14-28-24(20)27-13-17)15-5-6-26-22(25)11-15/h3-6,8-14H,7H2,1-2H3,(H,27,28)(H,29,30)/b4-3+.
What are the key properties of (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide?
(E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide has a molecular weight of 432.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]-4-methoxybut-2-enamide is sourced from PubChem (CID 135238151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).