4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one

C21H17F4N5O3S — CID 90313637

IUPAC4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)N3CCNC(=O)C3)cc2F)cn1
InChIInChI=1S/C21H17F4N5O3S/c22-17-7-12(1-3-15(17)13-9-28-20(26)29-10-13)16-4-2-14(21(23,24)25)8-18(16)34(32,33)30-6-5-27-19(31)11-30/h1-4,7-10H,5-6,11H2,(H,27,31)(H2,26,28,29)
InChIKeyDJYAMZMIBSEMJY-UHFFFAOYSA-N
MW495.46 g/mol
LogP2.67
Rot. Bonds4

About 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one

4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one (PubChem CID 90313637) has the molecular formula C21H17F4N5O3S and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
PubChem CID90313637
Molecular FormulaC21H17F4N5O3S
Molecular Weight495.46 g/mol
Exact Mass495.10
IUPAC Name4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
SMILESNc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)N3CCNC(=O)C3)cc2F)cn1
InChIInChI=1S/C21H17F4N5O3S/c22-17-7-12(1-3-15(17)13-9-28-20(26)29-10-13)16-4-2-14(21(23,24)25)8-18(16)34(32,33)30-6-5-27-19(31)11-30/h1-4,7-10H,5-6,11H2,(H,27,31)(H2,26,28,29)
InChIKeyDJYAMZMIBSEMJY-UHFFFAOYSA-N
XLogP2.67
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 130431457
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 118019761
4-[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one
CID 90312869
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 29114544
US9580411, Example 86
CID 73507615
US9580411, Example 79-(R)
CID 73507641
US9580411, Example 83
CID 73507978
4-{[4'-(5-Aminopyrazin-2-yl)-3'-fluorobiphenyl-2-yl]sulfonyl}piperazin-2-one
CID 77844326
5-[4-[2-(4-Cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90312486

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one (CID 90313637) is 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one is Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3S(=O)(=O)N3CCNC(=O)C3)cc2F)cn1.
What is the InChIKey of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is DJYAMZMIBSEMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O3S/c22-17-7-12(1-3-15(17)13-9-28-20(26)29-10-13)16-4-2-14(21(23,24)25)8-18(16)34(32,33)30-6-5-27-19(31)11-30/h1-4,7-10H,5-6,11H2,(H,27,31)(H2,26,28,29).
What are the key properties of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one?
4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 495.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 90313637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).