5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide

C28H23F3N4O3S — CID 174682435

About 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide

5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide (PubChem CID 174682435) has the molecular formula C28H23F3N4O3S and a molecular weight of 552.58 g/mol. Its IUPAC name is 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide
• PubChem CID: 174682435
• Molecular Formula: C28H23F3N4O3S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.14
• IUPAC Name: 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide
• SMILES: CCn1nccc1-c1cc(C(N)=O)sc1[C@@H](Cc1ccccc1C(F)(F)F)CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C28H23F3N4O3S/c1-2-35-22(11-12-33-35)20-14-23(25(32)36)39-24(20)17(13-16-7-3-6-10-21(16)28(29,30)31)15-34-26(37)18-8-4-5-9-19(18)27(34)38/h3-12,14,17H,2,13,15H2,1H3,(H2,32,36)/t17-/m0/s1
• InChIKey: BGTYNBOHTNZVMG-KRWDZBQOSA-N
• XLogP: 5.37
• TPSA: 98.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide?

The IUPAC name of 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide (CID 174682435) is 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide.

What is the SMILES notation for 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide?

The canonical SMILES for 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide is CCn1nccc1-c1cc(C(N)=O)sc1[C@@H](Cc1ccccc1C(F)(F)F)CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide?

The InChIKey is BGTYNBOHTNZVMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H23F3N4O3S/c1-2-35-22(11-12-33-35)20-14-23(25(32)36)39-24(20)17(13-16-7-3-6-10-21(16)28(29,30)31)15-34-26(37)18-8-4-5-9-19(18)27(34)38/h3-12,14,17H,2,13,15H2,1H3,(H2,32,36)/t17-/m0/s1.

What are the key properties of 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide?

5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-(2-ethylpyrazol-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 174682435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).