[3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

C24H24F3N7O3 — CID 74767292

IUPAC[3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5cccc(C(F)(F)F)c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H24F3N7O3/c1-4-34-14(2)18(11-30-34)20-31-19-21(32(20)3)28-13-29-22(19)36-17-8-9-33(12-17)23(35)37-16-7-5-6-15(10-16)24(25,26)27/h5-7,10-11,13,17H,4,8-9,12H2,1-3H3
InChIKeyCWQWVEUHUPCVJO-UHFFFAOYSA-N
MW515.50 g/mol
LogP4.23
Rot. Bonds5

About [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

[3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767292) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767292
Molecular FormulaC24H24F3N7O3
Molecular Weight515.50 g/mol
Exact Mass515.19
IUPAC Name[3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5cccc(C(F)(F)F)c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H24F3N7O3/c1-4-34-14(2)18(11-30-34)20-31-19-21(32(20)3)28-13-29-22(19)36-17-8-9-33(12-17)23(35)37-16-7-5-6-15(10-16)24(25,26)27/h5-7,10-11,13,17H,4,8-9,12H2,1-3H3
InChIKeyCWQWVEUHUPCVJO-UHFFFAOYSA-N
XLogP4.23
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

US10399985, Example 41
CID 118288257
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90158750
tert-butyl (3S)-3-({8-[6-(difluoromethoxy)pyridin-3-yl]-9-ethyl-9H-purin-6-yl}oxy)pyrrolidine-1-carboxylate
CID 90166410
6-Methyl-2-[(2-methylpyrazol-3-yl)oxymethyl]-8-[3-(trifluoromethoxy)phenyl]imidazo[1,2-c]pyrimidin-5-one
CID 134808209
WO2022090481, Example I-049
CID 164514178
benzyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767216
4-methylphenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767217
phenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767218
4-methoxyphenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767293
tert-butyl (3S)-3-({9-methyl-8-[4-(1H-pyrazol-1-yl)phenyl]-9H-purin-6-yl}oxy)pyrrolidine-1-carboxylate
CID 74767369
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90157994
[(3S,4R) and (3R,4S)]-benzyl 3-ethyl-4-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 90158058

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767292) is [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5cccc(C(F)(F)F)c5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is CWQWVEUHUPCVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O3/c1-4-34-14(2)18(11-30-34)20-31-19-21(32(20)3)28-13-29-22(19)36-17-8-9-33(12-17)23(35)37-16-7-5-6-15(10-16)24(25,26)27/h5-7,10-11,13,17H,4,8-9,12H2,1-3H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
[3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 515.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).