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

C27H21F3N8O3 — CID 56949156

IUPAC[2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
SMILESCCCn1c(C#N)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O
InChIInChI=1S/C27H21F3N8O3/c1-2-9-37-21(11-31)34-23-22(25(37)39)38(16-41-26(40)18-6-4-8-32-12-18)24(35-23)19-13-33-36(15-19)14-17-5-3-7-20(10-17)27(28,29)30/h3-8,10,12-13,15H,2,9,14,16H2,1H3
InChIKeyNBGHFHZGERCWEQ-UHFFFAOYSA-N
MW562.51 g/mol
LogP4.01
Rot. Bonds8

About [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate

[2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate (PubChem CID 56949156) has the molecular formula C27H21F3N8O3 and a molecular weight of 562.51 g/mol. Its IUPAC name is [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
PubChem CID56949156
Molecular FormulaC27H21F3N8O3
Molecular Weight562.51 g/mol
Exact Mass562.17
IUPAC Name[2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
SMILESCCCn1c(C#N)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O
InChIInChI=1S/C27H21F3N8O3/c1-2-9-37-21(11-31)34-23-22(25(37)39)38(16-41-26(40)18-6-4-8-32-12-18)24(35-23)19-13-33-36(15-19)14-17-5-3-7-20(10-17)27(28,29)30/h3-8,10,12-13,15H,2,9,14,16H2,1H3
InChIKeyNBGHFHZGERCWEQ-UHFFFAOYSA-N
XLogP4.01
TPSA133.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate (CID 56949156) is [2-cyano-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 [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate is CCCn1c(C#N)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O.
What is the InChIKey of [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
The InChIKey is NBGHFHZGERCWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N8O3/c1-2-9-37-21(11-31)34-23-22(25(37)39)38(16-41-26(40)18-6-4-8-32-12-18)24(35-23)19-13-33-36(15-19)14-17-5-3-7-20(10-17)27(28,29)30/h3-8,10,12-13,15H,2,9,14,16H2,1H3.
What are the key properties of [2-cyano-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
[2-cyano-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 562.51 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-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 56949156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).