5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile

C22H24F3N7O2 — CID 86677689

About 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile

5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile (PubChem CID 86677689) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile
• PubChem CID: 86677689
• Molecular Formula: C22H24F3N7O2
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.19
• IUPAC Name: 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile
• SMILES: COc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(C#N)c(F)c1C1CN(C[C@H](C)O)C1
• InChI: InChI=1S/C22H24F3N7O2/c1-10(33)6-31-7-13(8-31)15-17(23)12(5-26)4-14(19(15)34-3)11(2)32-22-16(18(30-32)20(24)25)21(27)28-9-29-22/h4,9-11,13,20,33H,6-8H2,1-3H3,(H2,27,28,29)/t10-,11?/m0/s1
• InChIKey: LYGFCLHDXSUKSI-VUWPPUDQSA-N
• XLogP: 2.75
• TPSA: 126.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile?

The IUPAC name of 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile (CID 86677689) is 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile.

What is the SMILES notation for 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile?

The canonical SMILES for 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile is COc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(C#N)c(F)c1C1CN(C[C@H](C)O)C1.

What is the InChIKey of 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile?

The InChIKey is LYGFCLHDXSUKSI-VUWPPUDQSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-10(33)6-31-7-13(8-31)15-17(23)12(5-26)4-14(19(15)34-3)11(2)32-22-16(18(30-32)20(24)25)21(27)28-9-29-22/h4,9-11,13,20,33H,6-8H2,1-3H3,(H2,27,28,29)/t10-,11?/m0/s1.

What are the key properties of 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile?

5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile has a molecular weight of 475.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-fluoro-3-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 86677689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).