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

C19H28F3N7O2S — CID 155518270

IUPAC3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(N4CCCCC4)n[nH]c3n2)CC1
InChIInChI=1S/C19H28F3N7O2S/c20-19(21,22)8-11-32(30,31)28-14-6-4-13(5-7-14)24-18-23-12-15-16(25-18)26-27-17(15)29-9-2-1-3-10-29/h12-14,28H,1-11H2,(H2,23,24,25,26,27)
InChIKeyNDGYOJZYMVCQIG-UHFFFAOYSA-N
MW475.54 g/mol
LogP2.94
Rot. Bonds7

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

3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (PubChem CID 155518270) has the molecular formula C19H28F3N7O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
PubChem CID155518270
Molecular FormulaC19H28F3N7O2S
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(N4CCCCC4)n[nH]c3n2)CC1
InChIInChI=1S/C19H28F3N7O2S/c20-19(21,22)8-11-32(30,31)28-14-6-4-13(5-7-14)24-18-23-12-15-16(25-18)26-27-17(15)29-9-2-1-3-10-29/h12-14,28H,1-11H2,(H2,23,24,25,26,27)
InChIKeyNDGYOJZYMVCQIG-UHFFFAOYSA-N
XLogP2.94
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.94
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-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (CID 155518270) is 3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-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-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is O=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(N4CCCCC4)n[nH]c3n2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The InChIKey is NDGYOJZYMVCQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N7O2S/c20-19(21,22)8-11-32(30,31)28-14-6-4-13(5-7-14)24-18-23-12-15-16(25-18)26-27-17(15)29-9-2-1-3-10-29/h12-14,28H,1-11H2,(H2,23,24,25,26,27).
What are the key properties of 3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide has a molecular weight of 475.54 g/mol, XLogP of 2.94, 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-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 155518270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).