acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea

C24H32F2N4O3 — CID 167457250

About acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea

acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea (PubChem CID 167457250) has the molecular formula C24H32F2N4O3 and a molecular weight of 462.54 g/mol. Its IUPAC name is acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea
• PubChem CID: 167457250
• Molecular Formula: C24H32F2N4O3
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.24
• IUPAC Name: acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea
• SMILES: CC=O.Cc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCN(C)C2)c(OC(F)F)n1
• InChI: InChI=1S/C22H28F2N4O2.C2H4O/c1-14(2)17-7-5-6-8-19(17)28(16-11-12-27(4)13-16)22(29)26-18-10-9-15(3)25-20(18)30-21(23)24;1-2-3/h5-10,14,16,21H,11-13H2,1-4H3,(H,26,29);2H,1H3
• InChIKey: DQNABXYSEFHQCI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea?

The IUPAC name of acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea (CID 167457250) is acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea.

What is the SMILES notation for acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea?

The canonical SMILES for acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea is CC=O.Cc1ccc(NC(=O)N(c2ccccc2C(C)C)C2CCN(C)C2)c(OC(F)F)n1.

What is the InChIKey of acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea?

The InChIKey is DQNABXYSEFHQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2.C2H4O/c1-14(2)17-7-5-6-8-19(17)28(16-11-12-27(4)13-16)22(29)26-18-10-9-15(3)25-20(18)30-21(23)24;1-2-3/h5-10,14,16,21H,11-13H2,1-4H3,(H,26,29);2H,1H3.

What are the key properties of acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea?

acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea has a molecular weight of 462.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;3-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-1-(1-methylpyrrolidin-3-yl)-1-(2-propan-2-ylphenyl)urea is sourced from PubChem (CID 167457250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).