acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)

C42H34F6N8O6 — CID 52995320

IUPACacetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)
SMILESCC(=O)O.COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccncc4)nc23)cc1OC.COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccncc4)nc23)cc1OC
InChIInChI=1S/2C20H15F3N4O2.C2H4O2/c2*1-28-16-4-3-13(9-17(16)29-2)14-11-25-27-18(20(21,22)23)10-15(26-19(14)27)12-5-7-24-8-6-12;1-2(3)4/h2*3-11H,1-2H3;1H3,(H,3,4)
InChIKeyXQVAAHIUTPODQE-UHFFFAOYSA-N
MW860.77 g/mol
LogP9.08
Rot. Bonds8

About acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)

acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine) (PubChem CID 52995320) has the molecular formula C42H34F6N8O6 and a molecular weight of 860.77 g/mol. Its IUPAC name is acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine).

Molecular Properties

Compound Nameacetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)
PubChem CID52995320
Molecular FormulaC42H34F6N8O6
Molecular Weight860.77 g/mol
Exact Mass860.25
IUPAC Nameacetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)
SMILESCC(=O)O.COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccncc4)nc23)cc1OC.COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccncc4)nc23)cc1OC
InChIInChI=1S/2C20H15F3N4O2.C2H4O2/c2*1-28-16-4-3-13(9-17(16)29-2)14-11-25-27-18(20(21,22)23)10-15(26-19(14)27)12-5-7-24-8-6-12;1-2(3)4/h2*3-11H,1-2H3;1H3,(H,3,4)
InChIKeyXQVAAHIUTPODQE-UHFFFAOYSA-N
XLogP9.08
TPSA160.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.77
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)?
The IUPAC name of acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine) (CID 52995320) is acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine).
What is the SMILES notation for acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)?
The canonical SMILES for acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine) is CC(=O)O.COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccncc4)nc23)cc1OC.COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccncc4)nc23)cc1OC.
What is the InChIKey of acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)?
The InChIKey is XQVAAHIUTPODQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H15F3N4O2.C2H4O2/c2*1-28-16-4-3-13(9-17(16)29-2)14-11-25-27-18(20(21,22)23)10-15(26-19(14)27)12-5-7-24-8-6-12;1-2(3)4/h2*3-11H,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine)?
acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine) has a molecular weight of 860.77 g/mol, XLogP of 9.08, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine) is sourced from PubChem (CID 52995320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).