acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide

C24H24FN9O2 — CID 168991266

About acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide

acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide (PubChem CID 168991266) has the molecular formula C24H24FN9O2 and a molecular weight of 489.52 g/mol. Its IUPAC name is acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 168991266
• Molecular Formula: C24H24FN9O2
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.20
• IUPAC Name: acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide
• SMILES: CC=O.Cc1cc(C#N)nn1-c1nc(-n2cnc3cc(NC4CNCC4F)ccc32)ccc1C(N)=O
• InChI: InChI=1S/C22H20FN9O.C2H4O/c1-12-6-14(8-24)30-32(12)22-15(21(25)33)3-5-20(29-22)31-11-27-17-7-13(2-4-19(17)31)28-18-10-26-9-16(18)23;1-2-3/h2-7,11,16,18,26,28H,9-10H2,1H3,(H2,25,33);2H,1H3
• InChIKey: MJQFLPQIGGNYKX-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 156.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide (CID 168991266) is acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide is CC=O.Cc1cc(C#N)nn1-c1nc(-n2cnc3cc(NC4CNCC4F)ccc32)ccc1C(N)=O.

What is the InChIKey of acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide?

The InChIKey is MJQFLPQIGGNYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9O.C2H4O/c1-12-6-14(8-24)30-32(12)22-15(21(25)33)3-5-20(29-22)31-11-27-17-7-13(2-4-19(17)31)28-18-10-26-9-16(18)23;1-2-3/h2-7,11,16,18,26,28H,9-10H2,1H3,(H2,25,33);2H,1H3.

What are the key properties of acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide?

acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;2-(3-cyano-5-methylpyrazol-1-yl)-6-[5-[(4-fluoropyrrolidin-3-yl)amino]benzimidazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 168991266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).