4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile

C26H23ClN4O — CID 11719190

About 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile

4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile (PubChem CID 11719190) has the molecular formula C26H23ClN4O and a molecular weight of 442.95 g/mol. Its IUPAC name is 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile.

Molecular Properties

• Compound Name: 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile
• PubChem CID: 11719190
• Molecular Formula: C26H23ClN4O
• Molecular Weight: 442.95 g/mol
• Exact Mass: 442.16
• IUPAC Name: 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile
• SMILES: N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
• InChI: InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25)18-20-6-5-9-26(29)30-20)19-10-12-21(13-11-19)32-17-4-3-16-28/h1-2,5-15H,3-4,17-18H2,(H2,29,30)
• InChIKey: CERJQPWNRISSQS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 76.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.95
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile?

The IUPAC name of 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile (CID 11719190) is 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile.

What is the SMILES notation for 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile?

The canonical SMILES for 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile is N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1.

What is the InChIKey of 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile?

The InChIKey is CERJQPWNRISSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25)18-20-6-5-9-26(29)30-20)19-10-12-21(13-11-19)32-17-4-3-16-28/h1-2,5-15H,3-4,17-18H2,(H2,29,30).

What are the key properties of 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile?

4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile has a molecular weight of 442.95 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile is sourced from PubChem (CID 11719190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).