N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide

C₂₄H₂₀ClF₂N₅O₂ — CID 10140843

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide (PubChem CID 10140843) has the molecular formula C₂₄H₂₀ClF₂N₅O₂ and a molecular weight of 483.91 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
• PubChem CID: 10140843
• Molecular Formula: C₂₄H₂₀ClF₂N₅O₂
• Molecular Weight: 483.91 g/mol
• Exact Mass: 483.13
• IUPAC Name: N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
• SMILES: [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
• InChI: InChI=1S/C24H20ClF2N5O2/c25-15-4-8-21(29-13-15)31-24(34)18-12-16(26)5-7-20(18)30-23(33)17-6-3-14(11-19(17)27)22(28)32-9-1-2-10-32/h3-8,11-13,28H,1-2,9-10H2,(H,30,33)(H,29,31,34)/b28-22-
• InChIKey: NDGSLTJGJNWZEF-SLMZUGIISA-N
• XLogP: 4.94
• TPSA: 98.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.91
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?

The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide (CID 10140843) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide.

What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?

The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.

What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?

The InChIKey is NDGSLTJGJNWZEF-SLMZUGIISA-N. The full InChI is InChI=1S/C24H20ClF2N5O2/c25-15-4-8-21(29-13-15)31-24(34)18-12-16(26)5-7-20(18)30-23(33)17-6-3-14(11-19(17)27)22(28)32-9-1-2-10-32/h3-8,11-13,28H,1-2,9-10H2,(H,30,33)(H,29,31,34)/b28-22-.

What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide?

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide has a molecular weight of 483.91 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide is sourced from PubChem (CID 10140843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10140843 — identifiers, structure, computed properties (public domain)

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