3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile

C22H30FN9 — CID 176723624

About 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile

3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile (PubChem CID 176723624) has the molecular formula C22H30FN9 and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile
• PubChem CID: 176723624
• Molecular Formula: C22H30FN9
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.26
• IUPAC Name: 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CCC#N)(N2CCN3C[C@H](F)C[C@H]3C2)C1
• InChI: InChI=1S/C22H30FN9/c1-16-9-25-21(27-18-10-26-29(2)12-18)28-20(16)31-14-22(15-31,4-3-5-24)32-7-6-30-11-17(23)8-19(30)13-32/h9-10,12,17,19H,3-4,6-8,11,13-15H2,1-2H3,(H,25,27,28)/t17-,19+/m1/s1
• InChIKey: JPBZLOSDVXIELU-MJGOQNOKSA-N
• XLogP: 1.85
• TPSA: 89.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile?

The IUPAC name of 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile (CID 176723624) is 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile.

What is the SMILES notation for 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile?

The canonical SMILES for 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile is Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CCC#N)(N2CCN3C[C@H](F)C[C@H]3C2)C1.

What is the InChIKey of 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile?

The InChIKey is JPBZLOSDVXIELU-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H30FN9/c1-16-9-25-21(27-18-10-26-29(2)12-18)28-20(16)31-14-22(15-31,4-3-5-24)32-7-6-30-11-17(23)8-19(30)13-32/h9-10,12,17,19H,3-4,6-8,11,13-15H2,1-2H3,(H,25,27,28)/t17-,19+/m1/s1.

What are the key properties of 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile?

3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile has a molecular weight of 439.54 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile is sourced from PubChem (CID 176723624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).