2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C26H27F3N6O3S — CID 164581141

IUPAC2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(F)c3)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C26H27F3N6O3S/c1-14(2)35-10-8-18(9-11-35)38-26-23-15(3)32-33-25(23)30-24(31-26)16-4-7-21(20(29)12-16)34-39(36,37)22-13-17(27)5-6-19(22)28/h4-7,12-14,18,34H,8-11H2,1-3H3,(H,30,31,32,33)
InChIKeyHILRARNRQIOICI-UHFFFAOYSA-N
MW560.60 g/mol
LogP4.80
Rot. Bonds7

About 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 164581141) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
PubChem CID164581141
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Name2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(F)c3)nc(OC3CCN(C(C)C)CC3)c12
InChIInChI=1S/C26H27F3N6O3S/c1-14(2)35-10-8-18(9-11-35)38-26-23-15(3)32-33-25(23)30-24(31-26)16-4-7-21(20(29)12-16)34-39(36,37)22-13-17(27)5-6-19(22)28/h4-7,12-14,18,34H,8-11H2,1-3H3,(H,30,31,32,33)
InChIKeyHILRARNRQIOICI-UHFFFAOYSA-N
XLogP4.80
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 164581141) is 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)c(F)c3)nc(OC3CCN(C(C)C)CC3)c12.
What is the InChIKey of 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
The InChIKey is HILRARNRQIOICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-14(2)35-10-8-18(9-11-35)38-26-23-15(3)32-33-25(23)30-24(31-26)16-4-7-21(20(29)12-16)34-39(36,37)22-13-17(27)5-6-19(22)28/h4-7,12-14,18,34H,8-11H2,1-3H3,(H,30,31,32,33).
What are the key properties of 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?
2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 560.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[2-fluoro-4-[3-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxy-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164581141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).