2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one

C29H34F4N6O2 — CID 155254934

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one

2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one (PubChem CID 155254934) has the molecular formula C29H34F4N6O2 and a molecular weight of 574.62 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one
• PubChem CID: 155254934
• Molecular Formula: C29H34F4N6O2
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.27
• IUPAC Name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one
• SMILES: CC(C)N1C=CN(CC(C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(C(F)(F)F)c(F)c2)C=C1
• InChI: InChI=1S/C29H34F4N6O2/c1-18(2)37-8-6-36(7-9-37)16-21(20-4-5-22(23(30)15-20)29(31,32)33)28(41)39-12-10-38(11-13-39)27-25-19(3)14-24(40)26(25)34-17-35-27/h4-9,15,17-19,21,24,40H,10-14,16H2,1-3H3/t19-,21?,24-/m1/s1
• InChIKey: MENZWEDJGARILK-PBFVZKOQSA-N
• XLogP: 4.58
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one?

The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one (CID 155254934) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one.

What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one?

The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one is CC(C)N1C=CN(CC(C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(C(F)(F)F)c(F)c2)C=C1.

What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one?

The InChIKey is MENZWEDJGARILK-PBFVZKOQSA-N. The full InChI is InChI=1S/C29H34F4N6O2/c1-18(2)37-8-6-36(7-9-37)16-21(20-4-5-22(23(30)15-20)29(31,32)33)28(41)39-12-10-38(11-13-39)27-25-19(3)14-24(40)26(25)34-17-35-27/h4-9,15,17-19,21,24,40H,10-14,16H2,1-3H3/t19-,21?,24-/m1/s1.

What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one?

2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one has a molecular weight of 574.62 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-propan-2-ylpyrazin-1-yl)propan-1-one is sourced from PubChem (CID 155254934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).