N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide

C27H21N5O3 — CID 122421803

About N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide

N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide (PubChem CID 122421803) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide
• PubChem CID: 122421803
• Molecular Formula: C27H21N5O3
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.16
• IUPAC Name: N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)cc(Oc2ccccc2)n1
• InChI: InChI=1S/C27H21N5O3/c1-3-24(33)31-23-12-18(14-26(32-23)35-20-7-5-4-6-8-20)19-11-21-22(16-30-27(21)29-15-19)17-9-10-28-25(13-17)34-2/h3-16H,1H2,2H3,(H,29,30)(H,31,32,33)
• InChIKey: JYTIPLVFNNRCAN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide?

The IUPAC name of N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide (CID 122421803) is N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)cc(Oc2ccccc2)n1.

What is the InChIKey of N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide?

The InChIKey is JYTIPLVFNNRCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3/c1-3-24(33)31-23-12-18(14-26(32-23)35-20-7-5-4-6-8-20)19-11-21-22(16-30-27(21)29-15-19)17-9-10-28-25(13-17)34-2/h3-16H,1H2,2H3,(H,29,30)(H,31,32,33).

What are the key properties of N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide?

N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide has a molecular weight of 463.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 122421803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).