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

C25H24F4N4O3S — CID 162068829

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

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 162068829) has the molecular formula C25H24F4N4O3S and a molecular weight of 536.55 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 162068829
• Molecular Formula: C25H24F4N4O3S
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.15
• IUPAC Name: 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
• SMILES: CNc1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C25H24F4N4O3S/c1-30-24-31-19(15-21(32-24)16-4-6-17(7-5-16)25(27,28)29)10-13-23(34)22-3-2-14-33(22)37(35,36)20-11-8-18(26)9-12-20/h4-9,11-12,15,22H,2-3,10,13-14H2,1H3,(H,30,31,32)/t22-/m0/s1
• InChIKey: ZAUOKLSCRUTYOO-QFIPXVFZSA-N
• XLogP: 4.70
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 162068829) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

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

The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is CNc1nc(CCC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)cc2)n1.

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

The InChIKey is ZAUOKLSCRUTYOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24F4N4O3S/c1-30-24-31-19(15-21(32-24)16-4-6-17(7-5-16)25(27,28)29)10-13-23(34)22-3-2-14-33(22)37(35,36)20-11-8-18(26)9-12-20/h4-9,11-12,15,22H,2-3,10,13-14H2,1H3,(H,30,31,32)/t22-/m0/s1.

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

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 536.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 162068829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).