4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C24H26F3N7O2S — CID 50995831

IUPAC4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C24H26F3N7O2S/c1-2-18(34-14-17(13-31-34)22-19-7-8-28-23(19)30-16-29-22)15-32-9-11-33(12-10-32)37(35,36)21-6-4-3-5-20(21)24(25,26)27/h3-8,13-14,16,18H,2,9-12,15H2,1H3,(H,28,29,30)
InChIKeyKHKWUSCQBBNBGG-UHFFFAOYSA-N
MW533.58 g/mol
LogP3.80
Rot. Bonds7

About 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 50995831) has the molecular formula C24H26F3N7O2S and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID50995831
Molecular FormulaC24H26F3N7O2S
Molecular Weight533.58 g/mol
Exact Mass533.18
IUPAC Name4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C24H26F3N7O2S/c1-2-18(34-14-17(13-31-34)22-19-7-8-28-23(19)30-16-29-22)15-32-9-11-33(12-10-32)37(35,36)21-6-4-3-5-20(21)24(25,26)27/h3-8,13-14,16,18H,2,9-12,15H2,1H3,(H,28,29,30)
InChIKeyKHKWUSCQBBNBGG-UHFFFAOYSA-N
XLogP3.80
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 50995831) is 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCC(CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is KHKWUSCQBBNBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2S/c1-2-18(34-14-17(13-31-34)22-19-7-8-28-23(19)30-16-29-22)15-32-9-11-33(12-10-32)37(35,36)21-6-4-3-5-20(21)24(25,26)27/h3-8,13-14,16,18H,2,9-12,15H2,1H3,(H,28,29,30).
What are the key properties of 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 533.58 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 50995831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).