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

C20H25ClFN9 — CID 176723758

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

2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723758) has the molecular formula C20H25ClFN9 and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723758
• Molecular Formula: C20H25ClFN9
• Molecular Weight: 445.93 g/mol
• Exact Mass: 445.19
• IUPAC Name: 2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cn1cc(Nc2ncc(Cl)c(N3CC(CC#N)(N4CCN5C[C@H](F)C[C@H]5C4)C3)n2)cn1
• InChI: InChI=1S/C20H25ClFN9/c1-28-10-15(7-25-28)26-19-24-8-17(21)18(27-19)30-12-20(13-30,2-3-23)31-5-4-29-9-14(22)6-16(29)11-31/h7-8,10,14,16H,2,4-6,9,11-13H2,1H3,(H,24,26,27)/t14-,16+/m1/s1
• InChIKey: ZUBFWPHTNUGKRH-ZBFHGGJFSA-N
• XLogP: 1.81
• TPSA: 89.14 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	445.93
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723758) is 2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cn1cc(Nc2ncc(Cl)c(N3CC(CC#N)(N4CCN5C[C@H](F)C[C@H]5C4)C3)n2)cn1.

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

The InChIKey is ZUBFWPHTNUGKRH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H25ClFN9/c1-28-10-15(7-25-28)26-19-24-8-17(21)18(27-19)30-12-20(13-30,2-3-23)31-5-4-29-9-14(22)6-16(29)11-31/h7-8,10,14,16H,2,4-6,9,11-13H2,1H3,(H,24,26,27)/t14-,16+/m1/s1.

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

2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 445.93 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(7R,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).