3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide

C13H17F3N6O2S — CID 122290036

IUPAC3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2cccn2)n1
InChIInChI=1S/C13H17F3N6O2S/c1-10-20-11(9-12(21-10)22-7-2-4-18-22)17-5-6-19-25(23,24)8-3-13(14,15)16/h2,4,7,9,19H,3,5-6,8H2,1H3,(H,17,20,21)
InChIKeyZHRBZQKPPSCLPX-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.25
Rot. Bonds8

About 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide (PubChem CID 122290036) has the molecular formula C13H17F3N6O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
PubChem CID122290036
Molecular FormulaC13H17F3N6O2S
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2cccn2)n1
InChIInChI=1S/C13H17F3N6O2S/c1-10-20-11(9-12(21-10)22-7-2-4-18-22)17-5-6-19-25(23,24)8-3-13(14,15)16/h2,4,7,9,19H,3,5-6,8H2,1H3,(H,17,20,21)
InChIKeyZHRBZQKPPSCLPX-UHFFFAOYSA-N
XLogP1.25
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

US9932325, Example 154
CID 132244723
3,3,3-trifluoro-N-(pyrazolo[1,5-a]pyrimidin-6-yl)propane-1-sulfonamide
CID 91629192
N-(2-((6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)ethyl)butane-1-sulfonamide
CID 30868172
4-(4-(butylsulfonyl)piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyrimidine
CID 45502428
3,3,3-trifluoro-N-[4-methyl-1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperidin-4-yl]propane-1-sulfonamide
CID 153525523
N-[5-(1-aminoethyl)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,1-difluoromethanesulfonamide
CID 156248847
N-[5-(1-aminoethyl)-1-pyrimidin-2-yl-1,2,4-triazol-3-yl]-1,1-difluoromethanesulfinamide
CID 156268716
2-ethylsulfonyl-N-[4-pyrazol-1-yl-5-(trifluoromethyl)pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-amine
CID 178076397
2-ethyl-N-propyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
CID 80938485
4,4,4-trifluoro-N-(1-pyrimidin-2-ylpyrazol-4-yl)butane-1-sulfonamide
CID 100714855
6-N-methyl-4-N-(1-pyrazol-1-ylpropan-2-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771158
4-N-(1-pyrazol-1-ylpropan-2-yl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771160

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide (CID 122290036) is 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide is Cc1nc(NCCNS(=O)(=O)CCC(F)(F)F)cc(-n2cccn2)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
The InChIKey is ZHRBZQKPPSCLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6O2S/c1-10-20-11(9-12(21-10)22-7-2-4-18-22)17-5-6-19-25(23,24)8-3-13(14,15)16/h2,4,7,9,19H,3,5-6,8H2,1H3,(H,17,20,21).
What are the key properties of 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide has a molecular weight of 378.38 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 122290036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).