2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile

C32H31FN4O2 — CID 143621748

About 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile

2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile (PubChem CID 143621748) has the molecular formula C32H31FN4O2 and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile
• PubChem CID: 143621748
• Molecular Formula: C32H31FN4O2
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.24
• IUPAC Name: 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile
• SMILES: [H]/N=C(\CCc1cccc(F)c1)c1nc(-c2ccccc2C#N)ccc1C(=O)C1(CC2CCCCC(=O)N2)CC1
• InChI: InChI=1S/C32H31FN4O2/c33-23-8-5-6-21(18-23)12-14-27(35)30-26(13-15-28(37-30)25-10-3-1-7-22(25)20-34)31(39)32(16-17-32)19-24-9-2-4-11-29(38)36-24/h1,3,5-8,10,13,15,18,24,35H,2,4,9,11-12,14,16-17,19H2,(H,36,38)/b35-27+
• InChIKey: MFBXFKPFZXAUCC-ROMHNNFLSA-N
• XLogP: 6.17
• TPSA: 106.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile?

The IUPAC name of 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile (CID 143621748) is 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile is [H]/N=C(\CCc1cccc(F)c1)c1nc(-c2ccccc2C#N)ccc1C(=O)C1(CC2CCCCC(=O)N2)CC1.

What is the InChIKey of 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile?

The InChIKey is MFBXFKPFZXAUCC-ROMHNNFLSA-N. The full InChI is InChI=1S/C32H31FN4O2/c33-23-8-5-6-21(18-23)12-14-27(35)30-26(13-15-28(37-30)25-10-3-1-7-22(25)20-34)31(39)32(16-17-32)19-24-9-2-4-11-29(38)36-24/h1,3,5-8,10,13,15,18,24,35H,2,4,9,11-12,14,16-17,19H2,(H,36,38)/b35-27+.

What are the key properties of 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile?

2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile has a molecular weight of 522.62 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(3-fluorophenyl)propanimidoyl]-5-[1-[(7-oxoazepan-2-yl)methyl]cyclopropanecarbonyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 143621748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).