N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide

C28H24F2N4O3S — CID 68760783

About N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide (PubChem CID 68760783) has the molecular formula C28H24F2N4O3S and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide
• PubChem CID: 68760783
• Molecular Formula: C28H24F2N4O3S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide
• SMILES: CCc1[nH]ncc1-c1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)sc1C
• InChI: InChI=1S/C28H24F2N4O3S/c1-3-24-21(13-31-33-24)20-12-25(38-15(20)2)26(35)32-17(10-16-8-9-22(29)23(30)11-16)14-34-27(36)18-6-4-5-7-19(18)28(34)37/h4-9,11-13,17H,3,10,14H2,1-2H3,(H,31,33)(H,32,35)/t17-/m0/s1
• InChIKey: BLQUKNKXPVOHDH-KRWDZBQOSA-N
• XLogP: 4.92
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide (CID 68760783) is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide is CCc1[nH]ncc1-c1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)sc1C.

What is the InChIKey of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide?

The InChIKey is BLQUKNKXPVOHDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24F2N4O3S/c1-3-24-21(13-31-33-24)20-12-25(38-15(20)2)26(35)32-17(10-16-8-9-22(29)23(30)11-16)14-34-27(36)18-6-4-5-7-19(18)28(34)37/h4-9,11-13,17H,3,10,14H2,1-2H3,(H,31,33)(H,32,35)/t17-/m0/s1.

What are the key properties of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide?

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-4-(5-ethyl-1H-pyrazol-4-yl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 68760783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).