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

C29H28F2N4O3S — CID 91604188

About N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 91604188) has the molecular formula C29H28F2N4O3S and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 91604188
• Molecular Formula: C29H28F2N4O3S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
• SMILES: CCCc1[nH]ncc1-c1sc(C(=O)NC(Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2O)cc1C
• InChI: InChI=1S/C29H28F2N4O3S/c1-3-6-24-21(14-32-34-24)26-16(2)11-25(39-26)27(36)33-18(12-17-9-10-22(30)23(31)13-17)15-35-28(37)19-7-4-5-8-20(19)29(35)38/h4-5,7-11,13-14,18,28,37H,3,6,12,15H2,1-2H3,(H,32,34)(H,33,36)
• InChIKey: WSPHQSADYIVYMK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 91604188) is N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is CCCc1[nH]ncc1-c1sc(C(=O)NC(Cc2ccc(F)c(F)c2)CN2C(=O)c3ccccc3C2O)cc1C.

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

The InChIKey is WSPHQSADYIVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3S/c1-3-6-24-21(14-32-34-24)26-16(2)11-25(39-26)27(36)33-18(12-17-9-10-22(30)23(31)13-17)15-35-28(37)19-7-4-5-8-20(19)29(35)38/h4-5,7-11,13-14,18,28,37H,3,6,12,15H2,1-2H3,(H,32,34)(H,33,36).

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

N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 550.63 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-4-methyl-5-(5-propyl-1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 91604188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).