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

C29H26F2N4O3S — CID 68762258

About N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(5-propyl-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-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 68762258) has the molecular formula C29H26F2N4O3S and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(5-propyl-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-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 68762258
• Molecular Formula: C29H26F2N4O3S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.17
• IUPAC Name: N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• SMILES: CCCc1[nH]ncc1-c1cc(C(=O)N[C@@H](Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2=O)sc1C
• InChI: InChI=1S/C29H26F2N4O3S/c1-3-6-25-22(14-32-34-25)21-13-26(39-16(21)2)27(36)33-18(11-17-9-10-23(30)24(31)12-17)15-35-28(37)19-7-4-5-8-20(19)29(35)38/h4-5,7-10,12-14,18H,3,6,11,15H2,1-2H3,(H,32,34)(H,33,36)/t18-/m0/s1
• InChIKey: DLZOIPJXOZTUHV-SFHVURJKSA-N
• XLogP: 5.31
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.31
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-(5-propyl-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-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 68762258) is N-[(2S)-1-(3,4-difluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]-5-methyl-4-(5-propyl-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-(5-propyl-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-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is CCCc1[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]-5-methyl-4-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?

The InChIKey is DLZOIPJXOZTUHV-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26F2N4O3S/c1-3-6-25-22(14-32-34-25)21-13-26(39-16(21)2)27(36)33-18(11-17-9-10-23(30)24(31)12-17)15-35-28(37)19-7-4-5-8-20(19)29(35)38/h4-5,7-10,12-14,18H,3,6,11,15H2,1-2H3,(H,32,34)(H,33,36)/t18-/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-(5-propyl-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-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 5.31, 9 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-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 68762258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).