N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

C28H25FN4O3S — CID 28984467

About N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 28984467) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 28984467
• Molecular Formula: C28H25FN4O3S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C28H25FN4O3S/c1-17-7-9-19(10-8-17)24-15-23(18-11-13-20(36-2)14-12-18)32-33(24)28-31-27(35)25(37-28)16-26(34)30-22-6-4-3-5-21(22)29/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m1/s1
• InChIKey: VOKGPVXZAKAKLS-RPBOFIJWSA-N
• XLogP: 5.32
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 28984467) is N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)cc1.

What is the InChIKey of N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The InChIKey is VOKGPVXZAKAKLS-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-17-7-9-19(10-8-17)24-15-23(18-11-13-20(36-2)14-12-18)32-33(24)28-31-27(35)25(37-28)16-26(34)30-22-6-4-3-5-21(22)29/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m1/s1.

What are the key properties of N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 516.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 28984467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).