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

C17H18F3N7O2 — CID 133450833

IUPACmethyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCCC(n4ccc(C(F)(F)F)n4)C3)ncnc21
InChIInChI=1S/C17H18F3N7O2/c1-29-14(28)9-27-16-12(7-23-27)15(21-10-22-16)25-5-2-3-11(8-25)26-6-4-13(24-26)17(18,19)20/h4,6-7,10-11H,2-3,5,8-9H2,1H3
InChIKeyUCBGIPHJWOGECH-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.06
Rot. Bonds4

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

methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 133450833) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID133450833
Molecular FormulaC17H18F3N7O2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC Namemethyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCCC(n4ccc(C(F)(F)F)n4)C3)ncnc21
InChIInChI=1S/C17H18F3N7O2/c1-29-14(28)9-27-16-12(7-23-27)15(21-10-22-16)25-5-2-3-11(8-25)26-6-4-13(24-26)17(18,19)20/h4,6-7,10-11H,2-3,5,8-9H2,1H3
InChIKeyUCBGIPHJWOGECH-UHFFFAOYSA-N
XLogP2.06
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-methyl-6-[(5R)-7-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-2-yl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidine
CID 168207507
6-[2-[6-Methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidine
CID 168207607
1-[3-Methyl-6-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-one
CID 168207648
N-ethyl-3-methyl-N-[[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 168207803
1-[6-[2-[6-Methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-one
CID 168207913
3-methyl-6-[(5S)-7-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-2-yl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidine
CID 168207953
6-[7-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidine
CID 168208133
2-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]-8-[1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-2,8-diazaspiro[4.5]decane
CID 168208186
N,3-dimethyl-N-[2-[1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]ethyl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 168208263
1-[3-Methyl-6-[2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-one
CID 168208415
3-Methyl-6-[2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-7-yl]-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidine
CID 168208801
8-[3-Methyl-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-2-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane
CID 168208894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 133450833) is methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N3CCCC(n4ccc(C(F)(F)F)n4)C3)ncnc21.
What is the InChIKey of methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is UCBGIPHJWOGECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2/c1-29-14(28)9-27-16-12(7-23-27)15(21-10-22-16)25-5-2-3-11(8-25)26-6-4-13(24-26)17(18,19)20/h4,6-7,10-11H,2-3,5,8-9H2,1H3.
What are the key properties of methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 409.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 133450833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).