1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

C24H24FN5O3 — CID 127249513

About 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one

1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (PubChem CID 127249513) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
• PubChem CID: 127249513
• Molecular Formula: C24H24FN5O3
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.19
• IUPAC Name: 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
• SMILES: Cn1c(=O)n(CC(=O)N2CCC(c3cc(COc4cccc(F)c4)[nH]n3)C2)c2ccccc21
• InChI: InChI=1S/C24H24FN5O3/c1-28-21-7-2-3-8-22(21)30(24(28)32)14-23(31)29-10-9-16(13-29)20-12-18(26-27-20)15-33-19-6-4-5-17(25)11-19/h2-8,11-12,16H,9-10,13-15H2,1H3,(H,26,27)
• InChIKey: GTCKKQDDFCUNLX-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?

The IUPAC name of 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one (CID 127249513) is 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one.

What is the SMILES notation for 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?

The canonical SMILES for 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(=O)N2CCC(c3cc(COc4cccc(F)c4)[nH]n3)C2)c2ccccc21.

What is the InChIKey of 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?

The InChIKey is GTCKKQDDFCUNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-28-21-7-2-3-8-22(21)30(24(28)32)14-23(31)29-10-9-16(13-29)20-12-18(26-27-20)15-33-19-6-4-5-17(25)11-19/h2-8,11-12,16H,9-10,13-15H2,1H3,(H,26,27).

What are the key properties of 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one?

1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one has a molecular weight of 449.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 127249513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).