4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)

C28H25F9N6O8S — CID 22031003

IUPAC4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)c1ccccc1N1CCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N6O2S.3C2HF3O2/c1-31(29,30)21-5-3-2-4-20(21)27-8-10-28(11-9-27)22-18-12-16(17-13-25-26-14-17)6-7-19(18)23-15-24-22;3*3-2(4,5)1(6)7/h2-7,12-15H,8-11H2,1H3,(H,25,26);3*(H,6,7)
InChIKeyXTVSQOCOBOGHCZ-UHFFFAOYSA-N
MW776.59 g/mol
LogP4.65
Rot. Bonds4

About 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)

4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (PubChem CID 22031003) has the molecular formula C28H25F9N6O8S and a molecular weight of 776.59 g/mol. Its IUPAC name is 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
PubChem CID22031003
Molecular FormulaC28H25F9N6O8S
Molecular Weight776.59 g/mol
Exact Mass776.13
IUPAC Name4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
SMILESCS(=O)(=O)c1ccccc1N1CCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N6O2S.3C2HF3O2/c1-31(29,30)21-5-3-2-4-20(21)27-8-10-28(11-9-27)22-18-12-16(17-13-25-26-14-17)6-7-19(18)23-15-24-22;3*3-2(4,5)1(6)7/h2-7,12-15H,8-11H2,1H3,(H,25,26);3*(H,6,7)
InChIKeyXTVSQOCOBOGHCZ-UHFFFAOYSA-N
XLogP4.65
TPSA206.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.59
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) (CID 22031003) is 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is CS(=O)(=O)c1ccccc1N1CCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XTVSQOCOBOGHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S.3C2HF3O2/c1-31(29,30)21-5-3-2-4-20(21)27-8-10-28(11-9-27)22-18-12-16(17-13-25-26-14-17)6-7-19(18)23-15-24-22;3*3-2(4,5)1(6)7/h2-7,12-15H,8-11H2,1H3,(H,25,26);3*(H,6,7).
What are the key properties of 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)?
4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 776.59 g/mol, XLogP of 4.65, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22031003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).