2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile

C22H16F3N7O2S2 — CID 164615080

About 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile

2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile (PubChem CID 164615080) has the molecular formula C22H16F3N7O2S2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile
• PubChem CID: 164615080
• Molecular Formula: C22H16F3N7O2S2
• Molecular Weight: 531.55 g/mol
• Exact Mass: 531.08
• IUPAC Name: 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-n3c(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)CN(S(=O)(=O)C(F)(F)F)C1
• InChI: InChI=1S/C22H16F3N7O2S2/c23-22(24,25)36(33,34)30-12-21(13-30,4-5-26)31-11-15(10-29-31)32-17(18-2-1-7-35-18)8-14-9-28-20-16(19(14)32)3-6-27-20/h1-3,6-11H,4,12-13H2,(H,27,28)
• InChIKey: GSSLNYDCJCJSEL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.55
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile (CID 164615080) is 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-n3c(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)CN(S(=O)(=O)C(F)(F)F)C1.

What is the InChIKey of 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile?

The InChIKey is GSSLNYDCJCJSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O2S2/c23-22(24,25)36(33,34)30-12-21(13-30,4-5-26)31-11-15(10-29-31)32-17(18-2-1-7-35-18)8-14-9-28-20-16(19(14)32)3-6-27-20/h1-3,6-11H,4,12-13H2,(H,27,28).

What are the key properties of 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile?

2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile has a molecular weight of 531.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-thiophen-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrazol-1-yl]-1-(trifluoromethylsulfonyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 164615080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).