1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea

C24H27FN6O2 — CID 67092246

About 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea

1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 67092246) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

• Compound Name: 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea
• PubChem CID: 67092246
• Molecular Formula: C24H27FN6O2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.22
• IUPAC Name: 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea
• SMILES: CNC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C24H27FN6O2/c1-26-24(33)29(2)20-9-12-30(15-20)23(32)16-31-21(13-17-3-5-19(25)6-4-17)14-22(28-31)18-7-10-27-11-8-18/h3-8,10-11,14,20H,9,12-13,15-16H2,1-2H3,(H,26,33)
• InChIKey: HCKZFUSCVJUQCK-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea?

The IUPAC name of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea (CID 67092246) is 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea.

What is the SMILES notation for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea?

The canonical SMILES for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea is CNC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)C1.

What is the InChIKey of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea?

The InChIKey is HCKZFUSCVJUQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-26-24(33)29(2)20-9-12-30(15-20)23(32)16-31-21(13-17-3-5-19(25)6-4-17)14-22(28-31)18-7-10-27-11-8-18/h3-8,10-11,14,20H,9,12-13,15-16H2,1-2H3,(H,26,33).

What are the key properties of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea?

1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 450.52 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 67092246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).