1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide

C20H13F4N5O — CID 52932654

IUPAC1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H13F4N5O/c21-14-4-6-15(7-5-14)29-18-16(10-28-29)17(26-11-27-18)19(30)25-9-12-2-1-3-13(8-12)20(22,23)24/h1-8,10-11H,9H2,(H,25,30)
InChIKeyUBIALUWJFOWIHY-UHFFFAOYSA-N
MW415.35 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide

1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 52932654) has the molecular formula C20H13F4N5O and a molecular weight of 415.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID52932654
Molecular FormulaC20H13F4N5O
Molecular Weight415.35 g/mol
Exact Mass415.11
IUPAC Name1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H13F4N5O/c21-14-4-6-15(7-5-14)29-18-16(10-28-29)17(26-11-27-18)19(30)25-9-12-2-1-3-13(8-12)20(22,23)24/h1-8,10-11H,9H2,(H,25,30)
InChIKeyUBIALUWJFOWIHY-UHFFFAOYSA-N
XLogP3.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 52932654) is 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is UBIALUWJFOWIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O/c21-14-4-6-15(7-5-14)29-18-16(10-28-29)17(26-11-27-18)19(30)25-9-12-2-1-3-13(8-12)20(22,23)24/h1-8,10-11H,9H2,(H,25,30).
What are the key properties of 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide?
1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 415.35 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 52932654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).