N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride

C19H20ClF5N6O — CID 122445186

IUPACN-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
InChIInChI=1S/C19H19F5N6O.ClH/c20-18(21)10-30(7-5-12-1-3-13(4-2-12)31-19(22,23)24)8-6-15(18)28-16-14-9-27-29-17(14)26-11-25-16;/h1-4,9,11,15H,5-8,10H2,(H2,25,26,27,28,29);1H
InChIKeyUXTKMIIQTPQNNC-UHFFFAOYSA-N
MW478.85 g/mol
LogP4.04
Rot. Bonds6

About N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride

N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 122445186) has the molecular formula C19H20ClF5N6O and a molecular weight of 478.85 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID122445186
Molecular FormulaC19H20ClF5N6O
Molecular Weight478.85 g/mol
Exact Mass478.13
IUPAC NameN-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
InChIInChI=1S/C19H19F5N6O.ClH/c20-18(21)10-30(7-5-12-1-3-13(4-2-12)31-19(22,23)24)8-6-15(18)28-16-14-9-27-29-17(14)26-11-25-16;/h1-4,9,11,15H,5-8,10H2,(H2,25,26,27,28,29);1H
InChIKeyUXTKMIIQTPQNNC-UHFFFAOYSA-N
XLogP4.04
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.85
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride (CID 122445186) is N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride is Cl.FC(F)(F)Oc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1.
What is the InChIKey of N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is UXTKMIIQTPQNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6O.ClH/c20-18(21)10-30(7-5-12-1-3-13(4-2-12)31-19(22,23)24)8-6-15(18)28-16-14-9-27-29-17(14)26-11-25-16;/h1-4,9,11,15H,5-8,10H2,(H2,25,26,27,28,29);1H.
What are the key properties of N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?
N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 478.85 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 122445186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).