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

C20H21F5N6 — CID 122445234

IUPACN-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ncc12)C1CCN(CCc2ccc(C(F)(F)F)cc2)CC1(F)F
InChIInChI=1S/C20H21F5N6/c1-30(18-15-10-28-29-17(15)26-12-27-18)16-7-9-31(11-19(16,21)22)8-6-13-2-4-14(5-3-13)20(23,24)25/h2-5,10,12,16H,6-9,11H2,1H3,(H,26,27,28,29)
InChIKeyWJZUYKZUJKEOCO-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.76
Rot. Bonds5

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

N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 122445234) has the molecular formula C20H21F5N6 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID122445234
Molecular FormulaC20H21F5N6
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC NameN-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ncc12)C1CCN(CCc2ccc(C(F)(F)F)cc2)CC1(F)F
InChIInChI=1S/C20H21F5N6/c1-30(18-15-10-28-29-17(15)26-12-27-18)16-7-9-31(11-19(16,21)22)8-6-13-2-4-14(5-3-13)20(23,24)25/h2-5,10,12,16H,6-9,11H2,1H3,(H,26,27,28,29)
InChIKeyWJZUYKZUJKEOCO-UHFFFAOYSA-N
XLogP3.76
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 122445234) is N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ncc12)C1CCN(CCc2ccc(C(F)(F)F)cc2)CC1(F)F.
What is the InChIKey of N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is WJZUYKZUJKEOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N6/c1-30(18-15-10-28-29-17(15)26-12-27-18)16-7-9-31(11-19(16,21)22)8-6-13-2-4-14(5-3-13)20(23,24)25/h2-5,10,12,16H,6-9,11H2,1H3,(H,26,27,28,29).
What are the key properties of N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 440.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-N-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122445234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).