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

C26H18F6N4O5 — CID 57339378

IUPAC5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16N4O.2C2HF3O2/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21;2*3-2(4,5)1(6)7/h2-14H,1H3;2*(H,6,7)
InChIKeyNXIQJPINMUNDLN-UHFFFAOYSA-N
MW580.44 g/mol
LogP5.89
Rot. Bonds3

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

5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 57339378) has the molecular formula C26H18F6N4O5 and a molecular weight of 580.44 g/mol. Its IUPAC name is 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
PubChem CID57339378
Molecular FormulaC26H18F6N4O5
Molecular Weight580.44 g/mol
Exact Mass580.12
IUPAC Name5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H16N4O.2C2HF3O2/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21;2*3-2(4,5)1(6)7/h2-14H,1H3;2*(H,6,7)
InChIKeyNXIQJPINMUNDLN-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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid) (CID 57339378) is 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid) is COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NXIQJPINMUNDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O.2C2HF3O2/c1-27-17-9-7-15(8-10-17)16-12-24-22-20(13-25-26(22)14-16)18-4-2-6-21-19(18)5-3-11-23-21;2*3-2(4,5)1(6)7/h2-14H,1H3;2*(H,6,7).
What are the key properties of 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid)?
5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;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 5-[6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 57339378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).