2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C20H24F2N8O — CID 176723659

About 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723659) has the molecular formula C20H24F2N8O and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723659
• Molecular Formula: C20H24F2N8O
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.20
• IUPAC Name: 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC3(C2)CC(F)(F)CO3)C1
• InChI: InChI=1S/C20H24F2N8O/c1-14-5-24-17(26-15-6-25-28(2)7-15)27-16(14)29-9-18(10-29,3-4-23)30-11-19(12-30)8-20(21,22)13-31-19/h5-7H,3,8-13H2,1-2H3,(H,24,26,27)
• InChIKey: XPVKFCDECUMJSK-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 95.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723659) is 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CC3(C2)CC(F)(F)CO3)C1.

What is the InChIKey of 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is XPVKFCDECUMJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N8O/c1-14-5-24-17(26-15-6-25-28(2)7-15)27-16(14)29-9-18(10-29,3-4-23)30-11-19(12-30)8-20(21,22)13-31-19/h5-7H,3,8-13H2,1-2H3,(H,24,26,27).

What are the key properties of 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 430.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(7,7-difluoro-5-oxa-2-azaspiro[3.4]octan-2-yl)-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).