(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide

C21H17N5O — CID 155544525

IUPAC(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3cccnc3)c2c1)NCc1ccncc1
InChIInChI=1S/C21H17N5O/c27-20(24-11-15-5-8-22-9-6-15)4-3-16-10-18-19(14-26-21(18)25-12-16)17-2-1-7-23-13-17/h1-10,12-14H,11H2,(H,24,27)(H,25,26)/b4-3+
InChIKeyVFLAIXNPQWUKOZ-ONEGZZNKSA-N
MW355.40 g/mol
LogP3.35
Rot. Bonds5

About (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide

(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (PubChem CID 155544525) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
PubChem CID155544525
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cnc2[nH]cc(-c3cccnc3)c2c1)NCc1ccncc1
InChIInChI=1S/C21H17N5O/c27-20(24-11-15-5-8-22-9-6-15)4-3-16-10-18-19(14-26-21(18)25-12-16)17-2-1-7-23-13-17/h1-10,12-14H,11H2,(H,24,27)(H,25,26)/b4-3+
InChIKeyVFLAIXNPQWUKOZ-ONEGZZNKSA-N
XLogP3.35
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-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-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (CID 155544525) is (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3cccnc3)c2c1)NCc1ccncc1.
What is the InChIKey of (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is VFLAIXNPQWUKOZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H17N5O/c27-20(24-11-15-5-8-22-9-6-15)4-3-16-10-18-19(14-26-21(18)25-12-16)17-2-1-7-23-13-17/h1-10,12-14H,11H2,(H,24,27)(H,25,26)/b4-3+.
What are the key properties of (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?
(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 355.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 155544525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).