[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

C22H24F3N9O2 — CID 118556929

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cn(C)nc5C(F)(F)F)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H24F3N9O2/c1-5-34-12(2)14(8-28-34)18-29-16-19(32(18)4)26-11-27-20(16)36-13-6-7-33(9-13)21(35)15-10-31(3)30-17(15)22(23,24)25/h8,10-11,13H,5-7,9H2,1-4H3/t13-/m0/s1
InChIKeyVTSHOJMBFLDBNC-ZDUSSCGKSA-N
MW503.49 g/mol
LogP2.60
Rot. Bonds5

About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 118556929) has the molecular formula C22H24F3N9O2 and a molecular weight of 503.49 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID118556929
Molecular FormulaC22H24F3N9O2
Molecular Weight503.49 g/mol
Exact Mass503.20
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cn(C)nc5C(F)(F)F)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H24F3N9O2/c1-5-34-12(2)14(8-28-34)18-29-16-19(32(18)4)26-11-27-20(16)36-13-6-7-33(9-13)21(35)15-10-31(3)30-17(15)22(23,24)25/h8,10-11,13H,5-7,9H2,1-4H3/t13-/m0/s1
InChIKeyVTSHOJMBFLDBNC-ZDUSSCGKSA-N
XLogP2.60
TPSA108.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
CID 118556943
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166675
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166509
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166525
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl] pyrrolidin-3-yl}oxy)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166652
9-(2,2-difluoroethyl)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166664
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[(trifluoromethyl)sulfonyl]pyrrol-idin-3-yl}oxy)-9H-purine
CID 90166707
(S)-1-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90159029
(S)-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 90166547
tert-butyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767137
2-methylpropyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767215

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone (CID 118556929) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cn(C)nc5C(F)(F)F)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is VTSHOJMBFLDBNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F3N9O2/c1-5-34-12(2)14(8-28-34)18-29-16-19(32(18)4)26-11-27-20(16)36-13-6-7-33(9-13)21(35)15-10-31(3)30-17(15)22(23,24)25/h8,10-11,13H,5-7,9H2,1-4H3/t13-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 503.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 118556929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).