[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium

C22H25FN5O2+ — CID 8846536

About [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium (PubChem CID 8846536) has the molecular formula C22H25FN5O2+ and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium
• PubChem CID: 8846536
• Molecular Formula: C22H25FN5O2+
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium
• SMILES: Cc1ccc(-n2nc(C)cc2NC(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1
• InChI: InChI=1S/C22H24FN5O2/c1-15-7-9-19(10-8-15)28-20(11-16(2)26-28)25-22(30)14-27(3)13-21(29)24-18-6-4-5-17(23)12-18/h4-12H,13-14H2,1-3H3,(H,24,29)(H,25,30)/p+1
• InChIKey: USSUGFJHKORHSZ-UHFFFAOYSA-O
• XLogP: 1.72
• TPSA: 80.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium?

The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium (CID 8846536) is [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium.

What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium?

The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium is Cc1ccc(-n2nc(C)cc2NC(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1.

What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium?

The InChIKey is USSUGFJHKORHSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FN5O2/c1-15-7-9-19(10-8-15)28-20(11-16(2)26-28)25-22(30)14-27(3)13-21(29)24-18-6-4-5-17(23)12-18/h4-12H,13-14H2,1-3H3,(H,24,29)(H,25,30)/p+1.

What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium?

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium has a molecular weight of 410.47 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8846536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).