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

C18H26F3N7O2S — CID 155521944

IUPAC3,3,3-trifluoro-N-[4-[(3-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(N4CCCC4)n[nH]c3n2)CC1
InChIInChI=1S/C18H26F3N7O2S/c19-18(20,21)7-10-31(29,30)27-13-5-3-12(4-6-13)23-17-22-11-14-15(24-17)25-26-16(14)28-8-1-2-9-28/h11-13,27H,1-10H2,(H2,22,23,24,25,26)
InChIKeyZOBUWONVIXETRF-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.55
Rot. Bonds7

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

3,3,3-trifluoro-N-[4-[(3-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (PubChem CID 155521944) has the molecular formula C18H26F3N7O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[(3-pyrrolidin-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-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
PubChem CID155521944
Molecular FormulaC18H26F3N7O2S
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name3,3,3-trifluoro-N-[4-[(3-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESO=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(N4CCCC4)n[nH]c3n2)CC1
InChIInChI=1S/C18H26F3N7O2S/c19-18(20,21)7-10-31(29,30)27-13-5-3-12(4-6-13)23-17-22-11-14-15(24-17)25-26-16(14)28-8-1-2-9-28/h11-13,27H,1-10H2,(H2,22,23,24,25,26)
InChIKeyZOBUWONVIXETRF-UHFFFAOYSA-N
XLogP2.55
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[(3-pyrrolidin-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-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (CID 155521944) is 3,3,3-trifluoro-N-[4-[(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N4CCCC4)n[nH]c3n2)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[(3-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The InChIKey is ZOBUWONVIXETRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N7O2S/c19-18(20,21)7-10-31(29,30)27-13-5-3-12(4-6-13)23-17-22-11-14-15(24-17)25-26-16(14)28-8-1-2-9-28/h11-13,27H,1-10H2,(H2,22,23,24,25,26).
What are the key properties of 3,3,3-trifluoro-N-[4-[(3-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
3,3,3-trifluoro-N-[4-[(3-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide has a molecular weight of 461.51 g/mol, XLogP of 2.55, 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-pyrrolidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 155521944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).