4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)

C26H18F6N4O5 — CID 57339390

IUPAC4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2cnc3c(-c4cncc5ccccc45)cnn3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16N4O.2C2HF3O2/c1-27-18-8-6-15(7-9-18)17-11-24-22-21(13-25-26(22)14-17)20-12-23-10-16-4-2-3-5-19(16)20;2*3-2(4,5)1(6)7/h2-14H,1H3;2*(H,6,7)
InChIKeyPHVKFVPJVQKXBV-UHFFFAOYSA-N
MW580.44 g/mol
LogP5.89
Rot. Bonds3

About 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)

4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 57339390) has the molecular formula C26H18F6N4O5 and a molecular weight of 580.44 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)
PubChem CID57339390
Molecular FormulaC26H18F6N4O5
Molecular Weight580.44 g/mol
Exact Mass580.12
IUPAC Name4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2cnc3c(-c4cncc5ccccc45)cnn3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16N4O.2C2HF3O2/c1-27-18-8-6-15(7-9-18)17-11-24-22-21(13-25-26(22)14-17)20-12-23-10-16-4-2-3-5-19(16)20;2*3-2(4,5)1(6)7/h2-14H,1H3;2*(H,6,7)
InChIKeyPHVKFVPJVQKXBV-UHFFFAOYSA-N
XLogP5.89
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.44
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid) (CID 57339390) is 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid) is COc1ccc(-c2cnc3c(-c4cncc5ccccc45)cnn3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PHVKFVPJVQKXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O.2C2HF3O2/c1-27-18-8-6-15(7-9-18)17-11-24-22-21(13-25-26(22)14-17)20-12-23-10-16-4-2-3-5-19(16)20;2*3-2(4,5)1(6)7/h2-14H,1H3;2*(H,6,7).
What are the key properties of 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)?
4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 580.44 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 57339390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).