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

C₂₁H₁₇N₅O — CID 155520850

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

(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (PubChem CID 155520850) 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-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
• PubChem CID: 155520850
• Molecular Formula: C₂₁H₁₇N₅O
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.14
• IUPAC Name: (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide
• SMILES: O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1
• InChI: InChI=1S/C21H17N5O/c27-20(24-12-15-3-7-22-8-4-15)2-1-16-11-18-19(14-26-21(18)25-13-16)17-5-9-23-10-6-17/h1-11,13-14H,12H2,(H,24,27)(H,25,26)/b2-1+
• InChIKey: ICJNSFYIUHQCNU-OWOJBTEDSA-N
• XLogP: 3.35
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?

The IUPAC name of (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide (CID 155520850) is (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-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-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?

The canonical SMILES for (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is O=C(/C=C/c1cnc2[nH]cc(-c3ccncc3)c2c1)NCc1ccncc1.

What is the InChIKey of (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?

The InChIKey is ICJNSFYIUHQCNU-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H17N5O/c27-20(24-12-15-3-7-22-8-4-15)2-1-16-11-18-19(14-26-21(18)25-13-16)17-5-9-23-10-6-17/h1-11,13-14H,12H2,(H,24,27)(H,25,26)/b2-1+.

What are the key properties of (E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide?

(E)-N-(pyridin-4-ylmethyl)-3-(3-pyridin-4-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-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 155520850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155520850 — identifiers, structure, computed properties (public domain)

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