2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide

C26H18ClF3N4O2S — CID 98190004

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

2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 98190004) has the molecular formula C26H18ClF3N4O2S and a molecular weight of 542.97 g/mol. Its IUPAC name is 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide
• PubChem CID: 98190004
• Molecular Formula: C26H18ClF3N4O2S
• Molecular Weight: 542.97 g/mol
• Exact Mass: 542.08
• IUPAC Name: 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide
• SMILES: O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C26H18ClF3N4O2S/c27-16-3-1-2-15(10-16)22-12-21(14-4-6-17(28)7-5-14)33-34(22)26-32-25(36)23(37-26)13-24(35)31-18-8-9-19(29)20(30)11-18/h1-11,22-23H,12-13H2,(H,31,35)/t22-,23-/m0/s1
• InChIKey: MDYWGJUUYREVGN-GOTSBHOMSA-N
• XLogP: 5.94
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.97
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide (CID 98190004) is 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide is O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)c(F)c1.

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

The InChIKey is MDYWGJUUYREVGN-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H18ClF3N4O2S/c27-16-3-1-2-15(10-16)22-12-21(14-4-6-17(28)7-5-14)33-34(22)26-32-25(36)23(37-26)13-24(35)31-18-8-9-19(29)20(30)11-18/h1-11,22-23H,12-13H2,(H,31,35)/t22-,23-/m0/s1.

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

2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 542.97 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 98190004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).