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

C19H20ClF5N6O — CID 122445188

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

N-[(4R)-3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 122445188) has the molecular formula C19H20ClF5N6O and a molecular weight of 478.85 g/mol. Its IUPAC name is N-[(4R)-3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(4R)-3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 122445188
• Molecular Formula: C19H20ClF5N6O
• Molecular Weight: 478.85 g/mol
• Exact Mass: 478.13
• IUPAC Name: N-[(4R)-3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride
• SMILES: Cl.FC(F)(F)Oc1ccc(CCN2CC[C@@H](Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1
• InChI: 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/t15-;/m1./s1
• InChIKey: UXTKMIIQTPQNNC-XFULWGLBSA-N
• XLogP: 4.04
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.85
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-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-[(4R)-3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride (CID 122445188) is N-[(4R)-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-[(4R)-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-[(4R)-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(CCN2CC[C@@H](Nc3ncnc4[nH]ncc34)C(F)(F)C2)cc1.

What is the InChIKey of N-[(4R)-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-XFULWGLBSA-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/t15-;/m1./s1.

What are the key properties of N-[(4R)-3,3-difluoro-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;hydrochloride?

N-[(4R)-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-[(4R)-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 122445188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).