methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H15F4N5O5S — CID 87411721

IUPACmethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C18H15F4N5O5S/c1-31-17(28)12-9-24-27-6-4-14(25-15(12)27)26-5-2-3-13(26)11-7-10(19)8-23-16(11)32-33(29,30)18(20,21)22/h4,6-9,13H,2-3,5H2,1H3
InChIKeyGYHPJVXJYWGYRO-UHFFFAOYSA-N
MW489.41 g/mol
LogP2.62
Rot. Bonds5

About methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 87411721) has the molecular formula C18H15F4N5O5S and a molecular weight of 489.41 g/mol. Its IUPAC name is methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID87411721
Molecular FormulaC18H15F4N5O5S
Molecular Weight489.41 g/mol
Exact Mass489.07
IUPAC Namemethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
InChIInChI=1S/C18H15F4N5O5S/c1-31-17(28)12-9-24-27-6-4-14(25-15(12)27)26-5-2-3-13(26)11-7-10(19)8-23-16(11)32-33(29,30)18(20,21)22/h4,6-9,13H,2-3,5H2,1H3
InChIKeyGYHPJVXJYWGYRO-UHFFFAOYSA-N
XLogP2.62
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 87411721) is methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.
What is the InChIKey of methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is GYHPJVXJYWGYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O5S/c1-31-17(28)12-9-24-27-6-4-14(25-15(12)27)26-5-2-3-13(26)11-7-10(19)8-23-16(11)32-33(29,30)18(20,21)22/h4,6-9,13H,2-3,5H2,1H3.
What are the key properties of methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 489.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 87411721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).