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

C26H20F2N4O3S — CID 70865895

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

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 70865895) has the molecular formula C26H20F2N4O3S and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 70865895
• Molecular Formula: C26H20F2N4O3S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• SMILES: Cc1sc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)cc1-c1cn[nH]c1
• InChI: InChI=1S/C26H20F2N4O3S/c1-14-20(16-11-29-30-12-16)10-23(36-14)24(33)31-17(8-15-6-7-21(27)22(28)9-15)13-32-25(34)18-4-2-3-5-19(18)26(32)35/h2-7,9-12,17H,8,13H2,1H3,(H,29,30)(H,31,33)/t17-/m0/s1
• InChIKey: DHQFMDCHHRHQDR-KRWDZBQOSA-N
• XLogP: 4.36
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.36
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]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 70865895) is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide is Cc1sc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)cc1-c1cn[nH]c1.

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

The InChIKey is DHQFMDCHHRHQDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H20F2N4O3S/c1-14-20(16-11-29-30-12-16)10-23(36-14)24(33)31-17(8-15-6-7-21(27)22(28)9-15)13-32-25(34)18-4-2-3-5-19(18)26(32)35/h2-7,9-12,17H,8,13H2,1H3,(H,29,30)(H,31,33)/t17-/m0/s1.

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

N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 4.36, 7 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]-5-methyl-4-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 70865895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).