2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H21F3N6O3 — CID 123509966

IUPAC2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21F3N6O3/c1-15(32-24(36)21-22(30)33-34-12-6-11-31-23(21)34)18-13-16-7-5-10-19(38-14-26(27,28)29)20(16)25(37)35(18)17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H2,30,33)(H,32,36)
InChIKeyUNNOQFJAWDKXTA-UHFFFAOYSA-N
MW522.49 g/mol
LogP4.05
Rot. Bonds6

About 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123509966) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID123509966
Molecular FormulaC26H21F3N6O3
Molecular Weight522.49 g/mol
Exact Mass522.16
IUPAC Name2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H21F3N6O3/c1-15(32-24(36)21-22(30)33-34-12-6-11-31-23(21)34)18-13-16-7-5-10-19(38-14-26(27,28)29)20(16)25(37)35(18)17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H2,30,33)(H,32,36)
InChIKeyUNNOQFJAWDKXTA-UHFFFAOYSA-N
XLogP4.05
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123509966) is 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(OCC(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UNNOQFJAWDKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3/c1-15(32-24(36)21-22(30)33-34-12-6-11-31-23(21)34)18-13-16-7-5-10-19(38-14-26(27,28)29)20(16)25(37)35(18)17-8-3-2-4-9-17/h2-13,15H,14H2,1H3,(H2,30,33)(H,32,36).
What are the key properties of 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethoxy)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123509966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).