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

C31H35F4N5O3S — CID 158245231

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

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 158245231) has the molecular formula C31H35F4N5O3S and a molecular weight of 633.71 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 158245231
• Molecular Formula: C31H35F4N5O3S
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.24
• IUPAC Name: 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
• SMILES: CC(C)N1CCN(c2nc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)CC1
• InChI: InChI=1S/C31H35F4N5O3S/c1-21(2)38-16-18-39(19-17-38)30-36-25(20-27(37-30)22-5-7-23(8-6-22)31(33,34)35)11-14-29(41)28-4-3-15-40(28)44(42,43)26-12-9-24(32)10-13-26/h5-10,12-13,20-21,28H,3-4,11,14-19H2,1-2H3/t28-/m0/s1
• InChIKey: GGAPLVUHRAPTER-NDEPHWFRSA-N
• XLogP: 5.19
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 158245231) is 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-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-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is CC(C)N1CCN(c2nc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)CC1.

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

The InChIKey is GGAPLVUHRAPTER-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35F4N5O3S/c1-21(2)38-16-18-39(19-17-38)30-36-25(20-27(37-30)22-5-7-23(8-6-22)31(33,34)35)11-14-29(41)28-4-3-15-40(28)44(42,43)26-12-9-24(32)10-13-26/h5-10,12-13,20-21,28H,3-4,11,14-19H2,1-2H3/t28-/m0/s1.

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

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 633.71 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 158245231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).