3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C48H38F10N10O3 — CID 167518613

About 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 167518613) has the molecular formula C48H38F10N10O3 and a molecular weight of 992.88 g/mol. Its IUPAC name is 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
• PubChem CID: 167518613
• Molecular Formula: C48H38F10N10O3
• Molecular Weight: 992.88 g/mol
• Exact Mass: 992.30
• IUPAC Name: 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
• SMILES: Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3C(CCn4nc(-c5cc(C(F)(F)F)c(F)c(O)c5F)c5cnc(N6CCOC[C@H]6Cc6ccccc6)nc54)C[C@@H]3Cc3ccccc3)nc21
• InChI: InChI=1S/C48H38F10N10O3/c1-65-43-31(39(63-65)29-19-33(47(53,54)55)37(51)41(69)35(29)49)21-60-46(61-43)68-26(18-27(68)16-24-8-4-2-5-9-24)12-13-67-44-32(40(64-67)30-20-34(48(56,57)58)38(52)42(70)36(30)50)22-59-45(62-44)66-14-15-71-23-28(66)17-25-10-6-3-7-11-25/h2-11,19-22,26-28,69-70H,12-18,23H2,1H3/t26?,27-,28+/m0/s1
• InChIKey: LVSDGKZFHXUXJN-GUQXXGRISA-N
• XLogP: 9.57
• TPSA: 143.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.88
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The IUPAC name of 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 167518613) is 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

What is the SMILES notation for 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The canonical SMILES for 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is Cn1nc(-c2cc(C(F)(F)F)c(F)c(O)c2F)c2cnc(N3C(CCn4nc(-c5cc(C(F)(F)F)c(F)c(O)c5F)c5cnc(N6CCOC[C@H]6Cc6ccccc6)nc54)C[C@@H]3Cc3ccccc3)nc21.

What is the InChIKey of 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

The InChIKey is LVSDGKZFHXUXJN-GUQXXGRISA-N. The full InChI is InChI=1S/C48H38F10N10O3/c1-65-43-31(39(63-65)29-19-33(47(53,54)55)37(51)41(69)35(29)49)21-60-46(61-43)68-26(18-27(68)16-24-8-4-2-5-9-24)12-13-67-44-32(40(64-67)30-20-34(48(56,57)58)38(52)42(70)36(30)50)22-59-45(62-44)66-14-15-71-23-28(66)17-25-10-6-3-7-11-25/h2-11,19-22,26-28,69-70H,12-18,23H2,1H3/t26?,27-,28+/m0/s1.

What are the key properties of 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?

3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 992.88 g/mol, XLogP of 9.57, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[(4S)-4-benzyl-1-[3-[2,4-difluoro-3-hydroxy-5-(trifluoromethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]azetidin-2-yl]ethyl]-6-[(3R)-3-benzylmorpholin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167518613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).