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

C19H19F5N6 — CID 122482271

IUPACN-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)c1
InChIInChI=1S/C19H19F5N6/c20-18(21)10-30(6-4-12-2-1-3-13(8-12)19(22,23)24)7-5-15(18)28-16-14-9-27-29-17(14)26-11-25-16/h1-3,8-9,11,15H,4-7,10H2,(H2,25,26,27,28,29)
InChIKeyDKDBBDJRAGSCDP-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.74
Rot. Bonds5

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

N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 122482271) has the molecular formula C19H19F5N6 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID122482271
Molecular FormulaC19H19F5N6
Molecular Weight426.39 g/mol
Exact Mass426.16
IUPAC NameN-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)c1
InChIInChI=1S/C19H19F5N6/c20-18(21)10-30(6-4-12-2-1-3-13(8-12)19(22,23)24)7-5-15(18)28-16-14-9-27-29-17(14)26-11-25-16/h1-3,8-9,11,15H,4-7,10H2,(H2,25,26,27,28,29)
InChIKeyDKDBBDJRAGSCDP-UHFFFAOYSA-N
XLogP3.74
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 122482271) is N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is FC(F)(F)c1cccc(CCN2CCC(Nc3ncnc4[nH]ncc34)C(F)(F)C2)c1.
What is the InChIKey of N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is DKDBBDJRAGSCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N6/c20-18(21)10-30(6-4-12-2-1-3-13(8-12)19(22,23)24)7-5-15(18)28-16-14-9-27-29-17(14)26-11-25-16/h1-3,8-9,11,15H,4-7,10H2,(H2,25,26,27,28,29).
What are the key properties of N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 426.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122482271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).