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

C19H19F5N6O — CID 122445187

IUPACN-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
InChIInChI=1S/C19H19F5N6O/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)
InChIKeyCBPYSMKSIYNHJO-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.62
Rot. Bonds6

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

N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 122445187) has the molecular formula C19H19F5N6O and a molecular weight of 442.39 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.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID122445187
Molecular FormulaC19H19F5N6O
Molecular Weight442.39 g/mol
Exact Mass442.15
IUPAC NameN-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
InChIInChI=1S/C19H19F5N6O/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)
InChIKeyCBPYSMKSIYNHJO-UHFFFAOYSA-N
XLogP3.62
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.62
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?
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 (CID 122445187) is N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
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?
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 is 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?
The InChIKey is CBPYSMKSIYNHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6O/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).
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?
N-[3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 442.39 g/mol, XLogP of 3.62, 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 is sourced from PubChem (CID 122445187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).