[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate

C26H22F3N7O3 — CID 56948912

IUPAC[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
SMILESCCCn1cnc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O
InChIInChI=1S/C26H22F3N7O3/c1-2-9-34-15-31-22-21(24(34)37)36(16-39-25(38)18-6-4-8-30-11-18)23(33-22)19-12-32-35(14-19)13-17-5-3-7-20(10-17)26(27,28)29/h3-8,10-12,14-15H,2,9,13,16H2,1H3
InChIKeyMNLZSWVMEWOPGA-UHFFFAOYSA-N
MW537.50 g/mol
LogP4.14
Rot. Bonds8

About [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate

[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate (PubChem CID 56948912) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
PubChem CID56948912
Molecular FormulaC26H22F3N7O3
Molecular Weight537.50 g/mol
Exact Mass537.17
IUPAC Name[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
SMILESCCCn1cnc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O
InChIInChI=1S/C26H22F3N7O3/c1-2-9-34-15-31-22-21(24(34)37)36(16-39-25(38)18-6-4-8-30-11-18)23(33-22)19-12-32-35(14-19)13-17-5-3-7-20(10-17)26(27,28)29/h3-8,10-12,14-15H,2,9,13,16H2,1H3
InChIKeyMNLZSWVMEWOPGA-UHFFFAOYSA-N
XLogP4.14
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate (CID 56948912) is [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate is CCCn1cnc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O.
What is the InChIKey of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
The InChIKey is MNLZSWVMEWOPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-2-9-34-15-31-22-21(24(34)37)36(16-39-25(38)18-6-4-8-30-11-18)23(33-22)19-12-32-35(14-19)13-17-5-3-7-20(10-17)26(27,28)29/h3-8,10-12,14-15H,2,9,13,16H2,1H3.
What are the key properties of [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
[6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate has a molecular weight of 537.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 56948912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).