N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C25H23F3N6O2S — CID 154957924

IUPACN-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESNc1nccc(-c2cn(C3CCCCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H23F3N6O2S/c26-18-9-5-10-19(27)24(18)37(35,36)33-21-11-4-8-16(22(21)28)23-17(20-12-13-30-25(29)31-20)14-34(32-23)15-6-2-1-3-7-15/h4-5,8-15,33H,1-3,6-7H2,(H2,29,30,31)
InChIKeyJVTFTIQMZCQWBC-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.31
Rot. Bonds6

About N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 154957924) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID154957924
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC NameN-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESNc1nccc(-c2cn(C3CCCCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C25H23F3N6O2S/c26-18-9-5-10-19(27)24(18)37(35,36)33-21-11-4-8-16(22(21)28)23-17(20-12-13-30-25(29)31-20)14-34(32-23)15-6-2-1-3-7-15/h4-5,8-15,33H,1-3,6-7H2,(H2,29,30,31)
InChIKeyJVTFTIQMZCQWBC-UHFFFAOYSA-N
XLogP5.31
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 154957924) is N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is Nc1nccc(-c2cn(C3CCCCC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is JVTFTIQMZCQWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c26-18-9-5-10-19(27)24(18)37(35,36)33-21-11-4-8-16(22(21)28)23-17(20-12-13-30-25(29)31-20)14-34(32-23)15-6-2-1-3-7-15/h4-5,8-15,33H,1-3,6-7H2,(H2,29,30,31).
What are the key properties of N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 528.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-aminopyrimidin-4-yl)-1-cyclohexylpyrazol-3-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 154957924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).