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

C24H20F6N4O3S — CID 147349167

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

1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 147349167) has the molecular formula C24H20F6N4O3S and a molecular weight of 558.50 g/mol. Its IUPAC name is 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 147349167
• Molecular Formula: C24H20F6N4O3S
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.12
• IUPAC Name: 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H20F6N4O3S/c25-16-3-6-18(7-4-16)38(36,37)34-11-1-10-23(34,22(26)27)21(35)9-5-17-12-19(33-14-32-17)15-2-8-20(31-13-15)24(28,29)30/h2-4,6-8,12-14,22H,1,5,9-11H2/t23-/m0/s1
• InChIKey: DFAQLYQDQXMZSZ-QHCPKHFHSA-N
• XLogP: 4.69
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 147349167) is 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

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

The canonical SMILES for 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is DFAQLYQDQXMZSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20F6N4O3S/c25-16-3-6-18(7-4-16)38(36,37)34-11-1-10-23(34,22(26)27)21(35)9-5-17-12-19(33-14-32-17)15-2-8-20(31-13-15)24(28,29)30/h2-4,6-8,12-14,22H,1,5,9-11H2/t23-/m0/s1.

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

1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 558.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(difluoromethyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 147349167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).