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

C26H21ClF3N7O3 — CID 137092428

IUPAC1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate
SMILESCCCC(OC(=O)c1cccnc1)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc(Cl)[nH]c(=O)c21
InChIInChI=1S/C26H21ClF3N7O3/c1-2-5-19(40-24(39)16-7-4-9-31-11-16)37-20-21(34-25(27)35-23(20)38)33-22(37)17-12-32-36(14-17)13-15-6-3-8-18(10-15)26(28,29)30/h3-4,6-12,14,19H,2,5,13H2,1H3,(H,34,35,38)
InChIKeyHJWPKOUJSLOOQO-UHFFFAOYSA-N
MW571.95 g/mol
LogP5.25
Rot. Bonds8

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

1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate (PubChem CID 137092428) has the molecular formula C26H21ClF3N7O3 and a molecular weight of 571.95 g/mol. Its IUPAC name is 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate.

Molecular Properties

Compound Name1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate
PubChem CID137092428
Molecular FormulaC26H21ClF3N7O3
Molecular Weight571.95 g/mol
Exact Mass571.13
IUPAC Name1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate
SMILESCCCC(OC(=O)c1cccnc1)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc(Cl)[nH]c(=O)c21
InChIInChI=1S/C26H21ClF3N7O3/c1-2-5-19(40-24(39)16-7-4-9-31-11-16)37-20-21(34-25(27)35-23(20)38)33-22(37)17-12-32-36(14-17)13-15-6-3-8-18(10-15)26(28,29)30/h3-4,6-12,14,19H,2,5,13H2,1H3,(H,34,35,38)
InChIKeyHJWPKOUJSLOOQO-UHFFFAOYSA-N
XLogP5.25
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.95
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
N-Tert-Butyl-1-(1-{5-[5-(Trifluoromethyl)-1,3,4-Oxadiazol-2-Yl]pyridin-2-Yl}piperidin-4-Yl)-1h-Imidazole-5-Carboxamide
CID 121487936
US10138241, Example 2
CID 134328540
3-[1-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]benzamide
CID 162722912
Ethyl 1-methyl-5-[(1-pyridin-2-ylimidazol-4-yl)carbamoyl]pyrazole-4-carboxylate
CID 165415312
ethyl 4-phenyl-6-(1H-pyrrol-2-yl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 137290300
Ethyl 1-phenyl-4-[4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 162651140
Methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 155516551
US11352340, Example 31
CID 129315428
2-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl 3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 171349864
ethyl 1-methyl-4-{[3-(trifluoromethyl)benzyl]amino}-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1481683
ethyl 1-ethyl-3-methyl-4-{[3-(trifluoromethyl)benzyl]amino}-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1473452

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate?
The IUPAC name of 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate (CID 137092428) is 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate.
What is the SMILES notation for 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate?
The canonical SMILES for 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate is CCCC(OC(=O)c1cccnc1)n1c(-c2cnn(Cc3cccc(C(F)(F)F)c3)c2)nc2nc(Cl)[nH]c(=O)c21.
What is the InChIKey of 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate?
The InChIKey is HJWPKOUJSLOOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N7O3/c1-2-5-19(40-24(39)16-7-4-9-31-11-16)37-20-21(34-25(27)35-23(20)38)33-22(37)17-12-32-36(14-17)13-15-6-3-8-18(10-15)26(28,29)30/h3-4,6-12,14,19H,2,5,13H2,1H3,(H,34,35,38).
What are the key properties of 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate?
1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate has a molecular weight of 571.95 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl pyridine-3-carboxylate is sourced from PubChem (CID 137092428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).