8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C27H28F3N7O4 — CID 57429646

About 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 57429646) has the molecular formula C27H28F3N7O4 and a molecular weight of 571.56 g/mol. Its IUPAC name is 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
• PubChem CID: 57429646
• Molecular Formula: C27H28F3N7O4
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.22
• IUPAC Name: 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
• SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O
• InChI: InChI=1S/C27H28F3N7O4/c1-3-8-35-24-22(25(40)36(9-4-2)26(35)41)32-23(33-24)17-12-31-34(13-17)15-20(38)16-10-21(39)37(14-16)19-7-5-6-18(11-19)27(28,29)30/h5-7,11-13,16H,3-4,8-10,14-15H2,1-2H3,(H,32,33)
• InChIKey: RZBDGMJVCOZGPF-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 127.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The IUPAC name of 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 57429646) is 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

What is the SMILES notation for 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The canonical SMILES for 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O.

What is the InChIKey of 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

The InChIKey is RZBDGMJVCOZGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O4/c1-3-8-35-24-22(25(40)36(9-4-2)26(35)41)32-23(33-24)17-12-31-34(13-17)15-20(38)16-10-21(39)37(14-16)19-7-5-6-18(11-19)27(28,29)30/h5-7,11-13,16H,3-4,8-10,14-15H2,1-2H3,(H,32,33).

What are the key properties of 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?

8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 571.56 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 57429646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).