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

C26H28F3N7O4 — CID 66893509

IUPAC8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H28F3N7O4/c1-3-9-34-23-21(24(38)35(10-4-2)25(34)39)31-22(32-23)17-12-30-33(15-17)13-16-11-20(37)36(14-16)18-5-7-19(8-6-18)40-26(27,28)29/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,31,32)
InChIKeyXGLWAEJPNGOAHI-UHFFFAOYSA-N
MW559.55 g/mol
LogP3.52
Rot. Bonds9

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

8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66893509) has the molecular formula C26H28F3N7O4 and a molecular weight of 559.55 g/mol. Its IUPAC name is 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66893509
Molecular FormulaC26H28F3N7O4
Molecular Weight559.55 g/mol
Exact Mass559.22
IUPAC Name8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H28F3N7O4/c1-3-9-34-23-21(24(38)35(10-4-2)25(34)39)31-22(32-23)17-12-30-33(15-17)13-16-11-20(37)36(14-16)18-5-7-19(8-6-18)40-26(27,28)29/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,31,32)
InChIKeyXGLWAEJPNGOAHI-UHFFFAOYSA-N
XLogP3.52
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66893509) is 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is XGLWAEJPNGOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4/c1-3-9-34-23-21(24(38)35(10-4-2)25(34)39)31-22(32-23)17-12-30-33(15-17)13-16-11-20(37)36(14-16)18-5-7-19(8-6-18)40-26(27,28)29/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,31,32).
What are the key properties of 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 559.55 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[5-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66893509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).