N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium

C39H37F3N18O4S2+2 — CID 123961432

About N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium

N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium (PubChem CID 123961432) has the molecular formula C39H37F3N18O4S2+2 and a molecular weight of 942.97 g/mol. Its IUPAC name is N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium.

Molecular Properties

• Compound Name: N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium
• PubChem CID: 123961432
• Molecular Formula: C39H37F3N18O4S2+2
• Molecular Weight: 942.97 g/mol
• Exact Mass: 942.26
• IUPAC Name: N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium
• SMILES: CCS(=O)(=O)N1CC(CC#[N+]n2cc(-c3cc4nccn4c(-c4cnn(C5(CC#N)CN(S(=O)(=O)C(F)(F)F)C5)c4)n3)c[n+]2C)(n2cc(-c3nc(-c4cnn(C)c4)cc4nccn34)cn2)C1
• InChI: InChI=1S/C39H37F3N18O4S2/c1-4-65(61,62)54-23-38(24-54,59-21-29(17-49-59)35-50-31(27-15-47-52(2)18-27)13-33-44-9-11-56(33)35)6-8-46-60-22-30(19-53(60)3)32-14-34-45-10-12-57(34)36(51-32)28-16-48-58(20-28)37(5-7-43)25-55(26-37)66(63,64)39(40,41)42/h9-22H,4-6,23-26H2,1-3H3/q+2
• InChIKey: RWQTZJPKTTVPHR-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 225.56 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.97
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium?

The IUPAC name of N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium (CID 123961432) is N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium.

What is the SMILES notation for N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium?

The canonical SMILES for N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium is CCS(=O)(=O)N1CC(CC#[N+]n2cc(-c3cc4nccn4c(-c4cnn(C5(CC#N)CN(S(=O)(=O)C(F)(F)F)C5)c4)n3)c[n+]2C)(n2cc(-c3nc(-c4cnn(C)c4)cc4nccn34)cn2)C1.

What is the InChIKey of N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium?

The InChIKey is RWQTZJPKTTVPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N18O4S2/c1-4-65(61,62)54-23-38(24-54,59-21-29(17-49-59)35-50-31(27-15-47-52(2)18-27)13-33-44-9-11-56(33)35)6-8-46-60-22-30(19-53(60)3)32-14-34-45-10-12-57(34)36(51-32)28-16-48-58(20-28)37(5-7-43)25-55(26-37)66(63,64)39(40,41)42/h9-22H,4-6,23-26H2,1-3H3/q+2.

What are the key properties of N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium?

N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium has a molecular weight of 942.97 g/mol, XLogP of 2.51, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[1-[3-(cyanomethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-2-methylpyrazol-2-ium-1-yl]-2-[1-ethylsulfonyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrilium is sourced from PubChem (CID 123961432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).