2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide

C14H11F3N6O2 — CID 42633668

IUPAC2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide
SMILESNC(=O)Cn1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2n1
InChIInChI=1S/C14H11F3N6O2/c15-14(16,17)25-9-3-1-8(2-4-9)21-12-10-5-23(6-11(18)24)22-13(10)20-7-19-12/h1-5,7H,6H2,(H2,18,24)(H,19,20,21,22)
InChIKeyVVJRFAWDTMHSLA-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.95
Rot. Bonds5

About 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide

2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide (PubChem CID 42633668) has the molecular formula C14H11F3N6O2 and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide
PubChem CID42633668
Molecular FormulaC14H11F3N6O2
Molecular Weight352.28 g/mol
Exact Mass352.09
IUPAC Name2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide
SMILESNC(=O)Cn1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2n1
InChIInChI=1S/C14H11F3N6O2/c15-14(16,17)25-9-3-1-8(2-4-9)21-12-10-5-23(6-11(18)24)22-13(10)20-7-19-12/h1-5,7H,6H2,(H2,18,24)(H,19,20,21,22)
InChIKeyVVJRFAWDTMHSLA-UHFFFAOYSA-N
XLogP1.95
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide (CID 42633668) is 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide is NC(=O)Cn1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2n1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide?
The InChIKey is VVJRFAWDTMHSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O2/c15-14(16,17)25-9-3-1-8(2-4-9)21-12-10-5-23(6-11(18)24)22-13(10)20-7-19-12/h1-5,7H,6H2,(H2,18,24)(H,19,20,21,22).
What are the key properties of 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide?
2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide has a molecular weight of 352.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 42633668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).