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

C22H26F3N9O2S — CID 50995834

IUPAC4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(CN1CCN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H26F3N9O2S/c1-3-16(34-11-15(10-29-34)19-17-4-5-26-21(17)28-14-27-19)12-32-6-8-33(9-7-32)37(35,36)18-13-31(2)30-20(18)22(23,24)25/h4-5,10-11,13-14,16H,3,6-9,12H2,1-2H3,(H,26,27,28)
InChIKeyQVUYYTAYUWBTMF-UHFFFAOYSA-N
MW537.57 g/mol
LogP2.53
Rot. Bonds7

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

4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 50995834) has the molecular formula C22H26F3N9O2S and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID50995834
Molecular FormulaC22H26F3N9O2S
Molecular Weight537.57 g/mol
Exact Mass537.19
IUPAC Name4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(CN1CCN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H26F3N9O2S/c1-3-16(34-11-15(10-29-34)19-17-4-5-26-21(17)28-14-27-19)12-32-6-8-33(9-7-32)37(35,36)18-13-31(2)30-20(18)22(23,24)25/h4-5,10-11,13-14,16H,3,6-9,12H2,1-2H3,(H,26,27,28)
InChIKeyQVUYYTAYUWBTMF-UHFFFAOYSA-N
XLogP2.53
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 50995834) is 4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]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-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCC(CN1CCN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is QVUYYTAYUWBTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N9O2S/c1-3-16(34-11-15(10-29-34)19-17-4-5-26-21(17)28-14-27-19)12-32-6-8-33(9-7-32)37(35,36)18-13-31(2)30-20(18)22(23,24)25/h4-5,10-11,13-14,16H,3,6-9,12H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 537.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylpiperazin-1-yl]butan-2-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 50995834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).