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

C26H21ClF3N7O3 — CID 56949029

IUPAC[2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
SMILESCCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O
InChIInChI=1S/C26H21ClF3N7O3/c1-2-9-36-23(38)20-21(34-25(36)27)33-22(37(20)15-40-24(39)17-6-4-8-31-11-17)18-12-32-35(14-18)13-16-5-3-7-19(10-16)26(28,29)30/h3-8,10-12,14H,2,9,13,15H2,1H3
InChIKeyOECZUOMRHNFGGE-UHFFFAOYSA-N
MW571.95 g/mol
LogP4.80
Rot. Bonds8

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

[2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate (PubChem CID 56949029) has the molecular formula C26H21ClF3N7O3 and a molecular weight of 571.95 g/mol. Its IUPAC name is [2-chloro-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-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
PubChem CID56949029
Molecular FormulaC26H21ClF3N7O3
Molecular Weight571.95 g/mol
Exact Mass571.13
IUPAC Name[2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate
SMILESCCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O
InChIInChI=1S/C26H21ClF3N7O3/c1-2-9-36-23(38)20-21(34-25(36)27)33-22(37(20)15-40-24(39)17-6-4-8-31-11-17)18-12-32-35(14-18)13-16-5-3-7-19(10-16)26(28,29)30/h3-8,10-12,14H,2,9,13,15H2,1H3
InChIKeyOECZUOMRHNFGGE-UHFFFAOYSA-N
XLogP4.80
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.95
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-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-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate (CID 56949029) is [2-chloro-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-chloro-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-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate is CCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n(COC(=O)c3cccnc3)c2c1=O.
What is the InChIKey of [2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
The InChIKey is OECZUOMRHNFGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N7O3/c1-2-9-36-23(38)20-21(34-25(36)27)33-22(37(20)15-40-24(39)17-6-4-8-31-11-17)18-12-32-35(14-18)13-16-5-3-7-19(10-16)26(28,29)30/h3-8,10-12,14H,2,9,13,15H2,1H3.
What are the key properties of [2-chloro-6-oxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl pyridine-3-carboxylate?
[2-chloro-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 571.95 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-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 56949029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).