methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

C14H13F6N5O2 — CID 86966526

IUPACmethyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCC(C(F)(F)F)(C(F)(F)F)C3)ncnc21
InChIInChI=1S/C14H13F6N5O2/c1-27-9(26)5-25-11-8(4-23-25)10(21-7-22-11)24-3-2-12(6-24,13(15,16)17)14(18,19)20/h4,7H,2-3,5-6H2,1H3
InChIKeyAUXCRSTYMRSXON-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 86966526) has the molecular formula C14H13F6N5O2 and a molecular weight of 397.28 g/mol. Its IUPAC name is methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID86966526
Molecular FormulaC14H13F6N5O2
Molecular Weight397.28 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCC(C(F)(F)F)(C(F)(F)F)C3)ncnc21
InChIInChI=1S/C14H13F6N5O2/c1-27-9(26)5-25-11-8(4-23-25)10(21-7-22-11)24-3-2-12(6-24,13(15,16)17)14(18,19)20/h4,7H,2-3,5-6H2,1H3
InChIKeyAUXCRSTYMRSXON-UHFFFAOYSA-N
XLogP2.32
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 119035225
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133362047
N-(2-methoxyethyl)-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196333
methyl 2-[4-[(2S)-2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 96542169
methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 97223934
methyl 2-[4-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133324373
methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 97250179
N-butan-2-yl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196292
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
N-(4-methylphenyl)-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196274
N-(3,5-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 86966526) is methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N3CCC(C(F)(F)F)(C(F)(F)F)C3)ncnc21.
What is the InChIKey of methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is AUXCRSTYMRSXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N5O2/c1-27-9(26)5-25-11-8(4-23-25)10(21-7-22-11)24-3-2-12(6-24,13(15,16)17)14(18,19)20/h4,7H,2-3,5-6H2,1H3.
What are the key properties of methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 397.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 86966526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).