N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide

C26H20BrF2N5O2S — CID 143090412

IUPACN-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESCc1ccccc1-c1cc(NCc2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)n2ncc(Br)c2n1
InChIInChI=1S/C26H20BrF2N5O2S/c1-16-5-2-3-8-20(16)24-13-25(34-26(32-24)21(27)15-31-34)30-14-17-6-4-7-18(11-17)33-37(35,36)19-9-10-22(28)23(29)12-19/h2-13,15,30,33H,14H2,1H3
InChIKeyWPJGDMNFRGEAAM-UHFFFAOYSA-N
MW584.45 g/mol
LogP6.16
Rot. Bonds7

About N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide

N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide (PubChem CID 143090412) has the molecular formula C26H20BrF2N5O2S and a molecular weight of 584.45 g/mol. Its IUPAC name is N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
PubChem CID143090412
Molecular FormulaC26H20BrF2N5O2S
Molecular Weight584.45 g/mol
Exact Mass583.05
IUPAC NameN-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESCc1ccccc1-c1cc(NCc2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)n2ncc(Br)c2n1
InChIInChI=1S/C26H20BrF2N5O2S/c1-16-5-2-3-8-20(16)24-13-25(34-26(32-24)21(27)15-31-34)30-14-17-6-4-7-18(11-17)33-37(35,36)19-9-10-22(28)23(29)12-19/h2-13,15,30,33H,14H2,1H3
InChIKeyWPJGDMNFRGEAAM-UHFFFAOYSA-N
XLogP6.16
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.45
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 21068183
N-[4-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzenesulfonamide
CID 143440804
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-methylbenzenesulfonamide
CID 21068196
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-methylbenzenesulfonamide
CID 21068214
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,4-difluorophenyl)urea
CID 21065390
3-acetamido-N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]benzamide
CID 149421310
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-methylbenzenesulfonamide
CID 21067658
N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-7-(2,2,2-trifluoroacetyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-sulfonamide
CID 142870554
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]naphthalene-2-sulfonamide
CID 21068357
CID 136607112
CID 136607112
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,6-difluorobenzenesulfonamide
CID 21068160
[4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]sulfonylformonitrile
CID 143090058

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide (CID 143090412) is N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide is Cc1ccccc1-c1cc(NCc2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)n2ncc(Br)c2n1.
What is the InChIKey of N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is WPJGDMNFRGEAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF2N5O2S/c1-16-5-2-3-8-20(16)24-13-25(34-26(32-24)21(27)15-31-34)30-14-17-6-4-7-18(11-17)33-37(35,36)19-9-10-22(28)23(29)12-19/h2-13,15,30,33H,14H2,1H3.
What are the key properties of N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide?
N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 584.45 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 143090412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).