1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

C24H22F4N4O4S — CID 148932551

About 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one

1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (PubChem CID 148932551) has the molecular formula C24H22F4N4O4S and a molecular weight of 538.52 g/mol. Its IUPAC name is 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 148932551
• Molecular Formula: C24H22F4N4O4S
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.13
• IUPAC Name: 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-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(CO)CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H22F4N4O4S/c25-17-3-6-19(7-4-17)37(35,36)32-11-1-10-23(32,14-33)22(34)9-5-18-12-20(31-15-30-18)16-2-8-21(29-13-16)24(26,27)28/h2-4,6-8,12-13,15,33H,1,5,9-11,14H2/t23-/m1/s1
• InChIKey: PMFMJGSKNNZLCH-HSZRJFAPSA-N
• XLogP: 3.41
• TPSA: 113.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one (CID 148932551) is 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-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(CO)CCCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?

The InChIKey is PMFMJGSKNNZLCH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22F4N4O4S/c25-17-3-6-19(7-4-17)37(35,36)32-11-1-10-23(32,14-33)22(34)9-5-18-12-20(31-15-30-18)16-2-8-21(29-13-16)24(26,27)28/h2-4,6-8,12-13,15,33H,1,5,9-11,14H2/t23-/m1/s1.

What are the key properties of 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one?

1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 538.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)pyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 148932551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).