3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide

C19H22F3N7O2S — CID 155542427

IUPAC3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(-c4ccccn4)[nH]nc3n2)CC1
InChIInChI=1S/C19H22F3N7O2S/c20-19(21,22)8-10-32(30,31)29-13-6-4-12(5-7-13)25-18-24-11-14-16(27-28-17(14)26-18)15-3-1-2-9-23-15/h1-3,9,11-13,29H,4-8,10H2,(H2,24,25,26,27,28)
InChIKeyQIQPCENVWFVEST-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.01
Rot. Bonds7

About 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide

3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (PubChem CID 155542427) has the molecular formula C19H22F3N7O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
PubChem CID155542427
Molecular FormulaC19H22F3N7O2S
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(-c4ccccn4)[nH]nc3n2)CC1
InChIInChI=1S/C19H22F3N7O2S/c20-19(21,22)8-10-32(30,31)29-13-6-4-12(5-7-13)25-18-24-11-14-16(27-28-17(14)26-18)15-3-1-2-9-23-15/h1-3,9,11-13,29H,4-8,10H2,(H2,24,25,26,27,28)
InChIKeyQIQPCENVWFVEST-UHFFFAOYSA-N
XLogP3.01
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (CID 155542427) is 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(-c4ccccn4)[nH]nc3n2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The InChIKey is QIQPCENVWFVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7O2S/c20-19(21,22)8-10-32(30,31)29-13-6-4-12(5-7-13)25-18-24-11-14-16(27-28-17(14)26-18)15-3-1-2-9-23-15/h1-3,9,11-13,29H,4-8,10H2,(H2,24,25,26,27,28).
What are the key properties of 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide has a molecular weight of 469.49 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 155542427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).