2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile

C21H20F3N9O2S — CID 67458535

About 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile

2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile (PubChem CID 67458535) has the molecular formula C21H20F3N9O2S and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile
• PubChem CID: 67458535
• Molecular Formula: C21H20F3N9O2S
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.14
• IUPAC Name: 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile
• SMILES: Cn1cc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CN(S(=O)(=O)CCC(F)(F)F)C4)c3)n2)cn1
• InChI: InChI=1S/C21H20F3N9O2S/c1-30-11-15(9-27-30)17-8-18-26-5-6-32(18)19(29-17)16-10-28-33(12-16)20(2-4-25)13-31(14-20)36(34,35)7-3-21(22,23)24/h5-6,8-12H,2-3,7,13-14H2,1H3
• InChIKey: WBKUFAMTIOTVLZ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 127.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile (CID 67458535) is 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile is Cn1cc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CN(S(=O)(=O)CCC(F)(F)F)C4)c3)n2)cn1.

What is the InChIKey of 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile?

The InChIKey is WBKUFAMTIOTVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N9O2S/c1-30-11-15(9-27-30)17-8-18-26-5-6-32(18)19(29-17)16-10-28-33(12-16)20(2-4-25)13-31(14-20)36(34,35)7-3-21(22,23)24/h5-6,8-12H,2-3,7,13-14H2,1H3.

What are the key properties of 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile?

2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile has a molecular weight of 519.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(3,3,3-trifluoropropylsulfonyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67458535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).