1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

C22H24FN7O — CID 129066945

About 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 129066945) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
• PubChem CID: 129066945
• Molecular Formula: C22H24FN7O
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.20
• IUPAC Name: 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
• SMILES: Cc1nn(CCNCc2nc3ccccc3[nH]2)c(C)c1C(=O)NCc1ncccc1F
• InChI: InChI=1S/C22H24FN7O/c1-14-21(22(31)26-12-19-16(23)6-5-9-25-19)15(2)30(29-14)11-10-24-13-20-27-17-7-3-4-8-18(17)28-20/h3-9,24H,10-13H2,1-2H3,(H,26,31)(H,27,28)
• InChIKey: MRBVSVMDYWBAOK-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?

The IUPAC name of 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (CID 129066945) is 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.

What is the SMILES notation for 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?

The canonical SMILES for 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(CCNCc2nc3ccccc3[nH]2)c(C)c1C(=O)NCc1ncccc1F.

What is the InChIKey of 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?

The InChIKey is MRBVSVMDYWBAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-14-21(22(31)26-12-19-16(23)6-5-9-25-19)15(2)30(29-14)11-10-24-13-20-27-17-7-3-4-8-18(17)28-20/h3-9,24H,10-13H2,1-2H3,(H,26,31)(H,27,28).

What are the key properties of 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?

1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 129066945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).