(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

C21H15BrN4O2 — CID 108849871

About (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849871) has the molecular formula C21H15BrN4O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
• PubChem CID: 108849871
• Molecular Formula: C21H15BrN4O2
• Molecular Weight: 435.28 g/mol
• Exact Mass: 434.04
• IUPAC Name: (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
• SMILES: N#C/C(=C/Nc1cc(Br)ccn1)C(=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C21H15BrN4O2/c22-16-10-11-24-20(12-16)25-14-15(13-23)21(27)26-17-6-8-19(9-7-17)28-18-4-2-1-3-5-18/h1-12,14H,(H,24,25)(H,26,27)/b15-14-
• InChIKey: DRSLBWIAWSJMSQ-PFONDFGASA-N
• XLogP: 5.09
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.28
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849871) is (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is N#C/C(=C/Nc1cc(Br)ccn1)C(=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?

The InChIKey is DRSLBWIAWSJMSQ-PFONDFGASA-N. The full InChI is InChI=1S/C21H15BrN4O2/c22-16-10-11-24-20(12-16)25-14-15(13-23)21(27)26-17-6-8-19(9-7-17)28-18-4-2-1-3-5-18/h1-12,14H,(H,24,25)(H,26,27)/b15-14-.

What are the key properties of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide?

(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 435.28 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).