8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C26H28F3N7O3 — CID 66894568

IUPAC8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CCNC4=O)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H28F3N7O3/c1-3-10-34-22-19(24(38)35(11-4-2)25(34)39)32-21(33-22)16-13-31-36(14-16)20(18-8-9-30-23(18)37)15-6-5-7-17(12-15)26(27,28)29/h5-7,12-14,18,20H,3-4,8-11H2,1-2H3,(H,30,37)(H,32,33)
InChIKeyYPPOANSVRFKVCG-UHFFFAOYSA-N
MW543.55 g/mol
LogP3.31
Rot. Bonds8

About 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66894568) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66894568
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CCNC4=O)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H28F3N7O3/c1-3-10-34-22-19(24(38)35(11-4-2)25(34)39)32-21(33-22)16-13-31-36(14-16)20(18-8-9-30-23(18)37)15-6-5-7-17(12-15)26(27,28)29/h5-7,12-14,18,20H,3-4,8-11H2,1-2H3,(H,30,37)(H,32,33)
InChIKeyYPPOANSVRFKVCG-UHFFFAOYSA-N
XLogP3.31
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66894568) is 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CCNC4=O)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is YPPOANSVRFKVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-3-10-34-22-19(24(38)35(11-4-2)25(34)39)32-21(33-22)16-13-31-36(14-16)20(18-8-9-30-23(18)37)15-6-5-7-17(12-15)26(27,28)29/h5-7,12-14,18,20H,3-4,8-11H2,1-2H3,(H,30,37)(H,32,33).
What are the key properties of 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 543.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66894568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).