4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine

C20H18F4I2N8O2S2 — CID 158393141

IUPAC4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1nccc(-c2cn(CC(F)F)nc2I)n1.CSc1nccc(-c2cn(CC(F)F)nc2I)n1
InChIInChI=1S/C10H9F2IN4O2S.C10H9F2IN4S/c1-20(18,19)10-14-3-2-7(15-10)6-4-17(5-8(11)12)16-9(6)13;1-18-10-14-3-2-7(15-10)6-4-17(5-8(11)12)16-9(6)13/h2-4,8H,5H2,1H3;2-4,8H,5H2,1H3
InChIKeyGXFIPHQIHPJXQU-UHFFFAOYSA-N
MW796.35 g/mol
LogP4.55
Rot. Bonds8

About 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine

4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine (PubChem CID 158393141) has the molecular formula C20H18F4I2N8O2S2 and a molecular weight of 796.35 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine
PubChem CID158393141
Molecular FormulaC20H18F4I2N8O2S2
Molecular Weight796.35 g/mol
Exact Mass795.90
IUPAC Name4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1nccc(-c2cn(CC(F)F)nc2I)n1.CSc1nccc(-c2cn(CC(F)F)nc2I)n1
InChIInChI=1S/C10H9F2IN4O2S.C10H9F2IN4S/c1-20(18,19)10-14-3-2-7(15-10)6-4-17(5-8(11)12)16-9(6)13;1-18-10-14-3-2-7(15-10)6-4-17(5-8(11)12)16-9(6)13/h2-4,8H,5H2,1H3;2-4,8H,5H2,1H3
InChIKeyGXFIPHQIHPJXQU-UHFFFAOYSA-N
XLogP4.55
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-8-ethyl-3-(2-methylsulfanylpyrimidin-4-yl)imidazo[1,2-a]pyrazine;2-(2,4-difluorophenyl)-8-ethyl-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyrazine
CID 158252374
2-(4-fluorophenyl)-3-(2-methylsulfanylpyrimidin-4-yl)imidazo[1,2-a]pyrazine;2-(4-fluorophenyl)-3-(2-methylsulfonylpyrimidin-4-yl)imidazo[1,2-a]pyrazine
CID 159993594
(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 143753883
4-(2-chloro-3-pyridinyl)-2-methylsulfonylpyrimidine
CID 86602591
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine
CID 142395417
4-(2-chlorophenyl)-2-methylsulfanylpyrimidine
CID 57263424
1-methyl-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-5-amine
CID 69399884
4-(1-methylpyrazol-4-yl)-2-methylsulfonylpyrimidine
CID 67397716
4-(2-methylphenyl)-2-methylsulfanylpyrimidine
CID 71185326
[2-(2-methylsulfanylpyrimidin-4-yl)phenyl]methanol
CID 56722954
2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 174169434
6-[3-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 69414294

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine (CID 158393141) is 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine is CS(=O)(=O)c1nccc(-c2cn(CC(F)F)nc2I)n1.CSc1nccc(-c2cn(CC(F)F)nc2I)n1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine?
The InChIKey is GXFIPHQIHPJXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IN4O2S.C10H9F2IN4S/c1-20(18,19)10-14-3-2-7(15-10)6-4-17(5-8(11)12)16-9(6)13;1-18-10-14-3-2-7(15-10)6-4-17(5-8(11)12)16-9(6)13/h2-4,8H,5H2,1H3;2-4,8H,5H2,1H3.
What are the key properties of 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine?
4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine has a molecular weight of 796.35 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfanylpyrimidine;4-[1-(2,2-difluoroethyl)-3-iodopyrazol-4-yl]-2-methylsulfonylpyrimidine is sourced from PubChem (CID 158393141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).