3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide

C18H19BrF3N7O2S — CID 70648725

IUPAC3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C(F)(F)F)CC2)c(Nc2ncnc3n[nH]c(Br)c23)c1
InChIInChI=1S/C18H19BrF3N7O2S/c1-23-32(30,31)11-2-3-13(29-6-4-10(5-7-29)18(20,21)22)12(8-11)26-16-14-15(19)27-28-17(14)25-9-24-16/h2-3,8-10,23H,4-7H2,1H3,(H2,24,25,26,27,28)
InChIKeyILJPOALOJZCZIC-UHFFFAOYSA-N
MW534.36 g/mol
LogP3.55
Rot. Bonds5

About 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide

3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide (PubChem CID 70648725) has the molecular formula C18H19BrF3N7O2S and a molecular weight of 534.36 g/mol. Its IUPAC name is 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
PubChem CID70648725
Molecular FormulaC18H19BrF3N7O2S
Molecular Weight534.36 g/mol
Exact Mass533.05
IUPAC Name3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C(F)(F)F)CC2)c(Nc2ncnc3n[nH]c(Br)c23)c1
InChIInChI=1S/C18H19BrF3N7O2S/c1-23-32(30,31)11-2-3-13(29-6-4-10(5-7-29)18(20,21)22)12(8-11)26-16-14-15(19)27-28-17(14)25-9-24-16/h2-3,8-10,23H,4-7H2,1H3,(H2,24,25,26,27,28)
InChIKeyILJPOALOJZCZIC-UHFFFAOYSA-N
XLogP3.55
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide (CID 70648725) is 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(C(F)(F)F)CC2)c(Nc2ncnc3n[nH]c(Br)c23)c1.
What is the InChIKey of 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
The InChIKey is ILJPOALOJZCZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N7O2S/c1-23-32(30,31)11-2-3-13(29-6-4-10(5-7-29)18(20,21)22)12(8-11)26-16-14-15(19)27-28-17(14)25-9-24-16/h2-3,8-10,23H,4-7H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide?
3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide has a molecular weight of 534.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 70648725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).