(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C27H33F4N5O2 — CID 25172633

About (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 25172633) has the molecular formula C27H33F4N5O2 and a molecular weight of 535.59 g/mol. Its IUPAC name is (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 25172633
• Molecular Formula: C27H33F4N5O2
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.26
• IUPAC Name: (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)cc4F)[C@@H]4CCC(C)(C)N4)CC3)c21
• InChI: InChI=1S/C27H33F4N5O2/c1-15-12-20(37)23-21(15)24(33-14-32-23)35-8-10-36(11-9-35)25(38)22(19-6-7-26(2,3)34-19)17-5-4-16(13-18(17)28)27(29,30)31/h4-5,13-15,19-20,22,34,37H,6-12H2,1-3H3/t15-,19+,20+,22+/m1/s1
• InChIKey: MARWZZULKRRMKU-BZDYGPBWSA-N
• XLogP: 4.14
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 25172633) is (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is C[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C(F)(F)F)cc4F)[C@@H]4CCC(C)(C)N4)CC3)c21.

What is the InChIKey of (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is MARWZZULKRRMKU-BZDYGPBWSA-N. The full InChI is InChI=1S/C27H33F4N5O2/c1-15-12-20(37)23-21(15)24(33-14-32-23)35-8-10-36(11-9-35)25(38)22(19-6-7-26(2,3)34-19)17-5-4-16(13-18(17)28)27(29,30)31/h4-5,13-15,19-20,22,34,37H,6-12H2,1-3H3/t15-,19+,20+,22+/m1/s1.

What are the key properties of (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 535.59 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25172633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).