4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

C20H23F3N6O3S — CID 167580617

IUPAC4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
SMILESCn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1
InChIInChI=1S/C20H23F3N6O3S/c1-28-11-13(9-25-28)26-19-24-10-16(33(2,31)32)18(27-19)12-7-14-3-4-15(8-12)29(14)17(30)5-6-20(21,22)23/h7,9-11,14-15H,3-6,8H2,1-2H3,(H,24,26,27)
InChIKeyHDAQSAGWDCJIEF-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.85
Rot. Bonds6

About 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (PubChem CID 167580617) has the molecular formula C20H23F3N6O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
PubChem CID167580617
Molecular FormulaC20H23F3N6O3S
Molecular Weight484.50 g/mol
Exact Mass484.15
IUPAC Name4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
SMILESCn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1
InChIInChI=1S/C20H23F3N6O3S/c1-28-11-13(9-25-28)26-19-24-10-16(33(2,31)32)18(27-19)12-7-14-3-4-15(8-12)29(14)17(30)5-6-20(21,22)23/h7,9-11,14-15H,3-6,8H2,1-2H3,(H,24,26,27)
InChIKeyHDAQSAGWDCJIEF-UHFFFAOYSA-N
XLogP2.85
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (CID 167580617) is 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is Cn1cc(Nc2ncc(S(C)(=O)=O)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?
The InChIKey is HDAQSAGWDCJIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3S/c1-28-11-13(9-25-28)26-19-24-10-16(33(2,31)32)18(27-19)12-7-14-3-4-15(8-12)29(14)17(30)5-6-20(21,22)23/h7,9-11,14-15H,3-6,8H2,1-2H3,(H,24,26,27).
What are the key properties of 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?
4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one has a molecular weight of 484.50 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-methylsulfonylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is sourced from PubChem (CID 167580617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).