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

C27H26F4N4O3S — CID 157342821

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

3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 157342821) has the molecular formula C27H26F4N4O3S and a molecular weight of 562.59 g/mol. Its IUPAC name is 3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• PubChem CID: 157342821
• Molecular Formula: C27H26F4N4O3S
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.17
• IUPAC Name: 3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H26F4N4O3S/c28-19-7-12-22(13-8-19)39(37,38)35-15-1-2-24(35)25(36)14-11-21-16-23(34-26(33-21)32-20-9-10-20)17-3-5-18(6-4-17)27(29,30)31/h3-8,12-13,16,20,24H,1-2,9-11,14-15H2,(H,32,33,34)/t24-/m0/s1
• InChIKey: BGPHOBSBSKRXMP-DEOSSOPVSA-N
• XLogP: 5.23
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 157342821) is 3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

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

The canonical SMILES for 3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CC2)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is BGPHOBSBSKRXMP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F4N4O3S/c28-19-7-12-22(13-8-19)39(37,38)35-15-1-2-24(35)25(36)14-11-21-16-23(34-26(33-21)32-20-9-10-20)17-3-5-18(6-4-17)27(29,30)31/h3-8,12-13,16,20,24H,1-2,9-11,14-15H2,(H,32,33,34)/t24-/m0/s1.

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

3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 562.59 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 157342821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).