(2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate

C26H27F3N4O5S — CID 87644317

IUPAC(2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
SMILESCS(=O)(=O)c1ccc(CCCNCCCn2nc3c(c2C(=O)OC(=O)C(F)(F)F)CCc2cnccc2-3)cc1
InChIInChI=1S/C26H27F3N4O5S/c1-39(36,37)19-8-5-17(6-9-19)4-2-12-30-13-3-15-33-23(24(34)38-25(35)26(27,28)29)21-10-7-18-16-31-14-11-20(18)22(21)32-33/h5-6,8-9,11,14,16,30H,2-4,7,10,12-13,15H2,1H3
InChIKeySKBYOKBDWHUERT-UHFFFAOYSA-N
MW564.59 g/mol
LogP3.31
Rot. Bonds10

About (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate (PubChem CID 87644317) has the molecular formula C26H27F3N4O5S and a molecular weight of 564.59 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
PubChem CID87644317
Molecular FormulaC26H27F3N4O5S
Molecular Weight564.59 g/mol
Exact Mass564.17
IUPAC Name(2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
SMILESCS(=O)(=O)c1ccc(CCCNCCCn2nc3c(c2C(=O)OC(=O)C(F)(F)F)CCc2cnccc2-3)cc1
InChIInChI=1S/C26H27F3N4O5S/c1-39(36,37)19-8-5-17(6-9-19)4-2-12-30-13-3-15-33-23(24(34)38-25(35)26(27,28)29)21-10-7-18-16-31-14-11-20(18)22(21)32-33/h5-6,8-9,11,14,16,30H,2-4,7,10,12-13,15H2,1H3
InChIKeySKBYOKBDWHUERT-UHFFFAOYSA-N
XLogP3.31
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate (CID 87644317) is (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate is CS(=O)(=O)c1ccc(CCCNCCCn2nc3c(c2C(=O)OC(=O)C(F)(F)F)CCc2cnccc2-3)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The InChIKey is SKBYOKBDWHUERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5S/c1-39(36,37)19-8-5-17(6-9-19)4-2-12-30-13-3-15-33-23(24(34)38-25(35)26(27,28)29)21-10-7-18-16-31-14-11-20(18)22(21)32-33/h5-6,8-9,11,14,16,30H,2-4,7,10,12-13,15H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate has a molecular weight of 564.59 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate is sourced from PubChem (CID 87644317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).