2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate

C30H35F3N10O3 — CID 157025296

About 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate

2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate (PubChem CID 157025296) has the molecular formula C30H35F3N10O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate.

Molecular Properties

• Compound Name: 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate
• PubChem CID: 157025296
• Molecular Formula: C30H35F3N10O3
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.28
• IUPAC Name: 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate
• SMILES: Cc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(CC[N+](C)(C)C)CC1.O=C[O-]
• InChI: InChI=1S/C29H33F3N10O.CH2O2/c1-20-17-21(5-6-22(20)28(43)39-13-11-38(12-14-39)15-16-42(2,3)4)36-26-27-35-18-24(41(27)10-8-34-26)23-19-40(9-7-33)37-25(23)29(30,31)32;2-1-3/h5-6,8,10,17-19H,9,11-16H2,1-4H3;1H,(H,2,3)
• InChIKey: AXYMYRCPUGSXNT-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate?

The IUPAC name of 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate (CID 157025296) is 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate.

What is the SMILES notation for 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate?

The canonical SMILES for 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate is Cc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(CC[N+](C)(C)C)CC1.O=C[O-].

What is the InChIKey of 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate?

The InChIKey is AXYMYRCPUGSXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N10O.CH2O2/c1-20-17-21(5-6-22(20)28(43)39-13-11-38(12-14-39)15-16-42(2,3)4)36-26-27-35-18-24(41(27)10-8-34-26)23-19-40(9-7-33)37-25(23)29(30,31)32;2-1-3/h5-6,8,10,17-19H,9,11-16H2,1-4H3;1H,(H,2,3).

What are the key properties of 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate?

2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate has a molecular weight of 640.67 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate is sourced from PubChem (CID 157025296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).