2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane

C25H25BrF2N4O3S — CID 143090531

IUPAC2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane
SMILESC.O=S(=O)(c1ccc(F)c(F)c1)N1CCC(Cc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1
InChIInChI=1S/C24H21BrF2N4O3S.CH4/c25-19-14-28-31-16(12-22(29-24(19)31)18-3-1-2-4-23(18)32)11-15-7-9-30(10-8-15)35(33,34)17-5-6-20(26)21(27)13-17;/h1-6,12-15,32H,7-11H2;1H4
InChIKeyNGJTYBGFGKTAGZ-UHFFFAOYSA-N
MW579.47 g/mol
LogP5.42
Rot. Bonds5

About 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane

2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane (PubChem CID 143090531) has the molecular formula C25H25BrF2N4O3S and a molecular weight of 579.47 g/mol. Its IUPAC name is 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane.

Molecular Properties

Compound Name2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane
PubChem CID143090531
Molecular FormulaC25H25BrF2N4O3S
Molecular Weight579.47 g/mol
Exact Mass578.08
IUPAC Name2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane
SMILESC.O=S(=O)(c1ccc(F)c(F)c1)N1CCC(Cc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1
InChIInChI=1S/C24H21BrF2N4O3S.CH4/c25-19-14-28-31-16(12-22(29-24(19)31)18-3-1-2-4-23(18)32)11-15-7-9-30(10-8-15)35(33,34)17-5-6-20(26)21(27)13-17;/h1-6,12-15,32H,7-11H2;1H4
InChIKeyNGJTYBGFGKTAGZ-UHFFFAOYSA-N
XLogP5.42
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol
CID 145499769
2-[3-bromo-7-[[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870570
2-(3-bromo-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)phenol;1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine;methane
CID 145499914
3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58781278
2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 146941767
2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
CID 142871017
3-bromo-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142871010
1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-cyclohexylhydrazine;1,2-difluoro-4-methylsulfonylbenzene
CID 143441575
3-bromo-5-(2-chlorophenyl)-N-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066895
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066794
CID 89055902
CID 89055902
3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066812

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane?
The IUPAC name of 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane (CID 143090531) is 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane.
What is the SMILES notation for 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane?
The canonical SMILES for 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane is C.O=S(=O)(c1ccc(F)c(F)c1)N1CCC(Cc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1.
What is the InChIKey of 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane?
The InChIKey is NGJTYBGFGKTAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N4O3S.CH4/c25-19-14-28-31-16(12-22(29-24(19)31)18-3-1-2-4-23(18)32)11-15-7-9-30(10-8-15)35(33,34)17-5-6-20(26)21(27)13-17;/h1-6,12-15,32H,7-11H2;1H4.
What are the key properties of 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane?
2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane has a molecular weight of 579.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-7-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenol;methane is sourced from PubChem (CID 143090531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).