3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C33H32F3N5O3S — CID 159033064

About 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 159033064) has the molecular formula C33H32F3N5O3S and a molecular weight of 635.71 g/mol. Its IUPAC name is 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• PubChem CID: 159033064
• Molecular Formula: C33H32F3N5O3S
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.22
• IUPAC Name: 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2cccc(F)c2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C33H32F3N5O3S/c34-24-10-13-27(14-11-24)45(43,44)41-16-4-9-31(41)32(42)15-12-26-22-29(23-5-3-6-25(35)21-23)38-33(37-26)40-19-17-39(18-20-40)30-8-2-1-7-28(30)36/h1-3,5-8,10-11,13-14,21-22,31H,4,9,12,15-20H2/t31-/m0/s1
• InChIKey: JVCUYECHAYXEJA-HKBQPEDESA-N
• XLogP: 5.24
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The IUPAC name of 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 159033064) is 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

What is the SMILES notation for 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The canonical SMILES for 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cc(-c2cccc(F)c2)nc(N2CCN(c3ccccc3F)CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

The InChIKey is JVCUYECHAYXEJA-HKBQPEDESA-N. The full InChI is InChI=1S/C33H32F3N5O3S/c34-24-10-13-27(14-11-24)45(43,44)41-16-4-9-31(41)32(42)15-12-26-22-29(23-5-3-6-25(35)21-23)38-33(37-26)40-19-17-39(18-20-40)30-8-2-1-7-28(30)36/h1-3,5-8,10-11,13-14,21-22,31H,4,9,12,15-20H2/t31-/m0/s1.

What are the key properties of 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?

3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 635.71 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 159033064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).