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

C30H33F3N10O4 — CID 162384658

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]-2-oxoethyl]-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]-2-oxoethyl]-trimethylazanium formate (PubChem CID 162384658) has the molecular formula C30H33F3N10O4 and a molecular weight of 654.65 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]-2-oxoethyl]-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]-2-oxoethyl]-trimethylazanium formate
• PubChem CID: 162384658
• Molecular Formula: C30H33F3N10O4
• Molecular Weight: 654.65 g/mol
• Exact Mass: 654.26
• 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]-2-oxoethyl]-trimethylazanium formate
• SMILES: Cc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C[N+](C)(C)C)CC1.O=C[O-]
• InChI: InChI=1S/C29H31F3N10O2.CH2O2/c1-19-15-20(5-6-21(19)28(44)39-13-11-38(12-14-39)24(43)18-42(2,3)4)36-26-27-35-16-23(41(27)10-8-34-26)22-17-40(9-7-33)37-25(22)29(30,31)32;2-1-3/h5-6,8,10,15-17H,9,11-14,18H2,1-4H3;1H,(H,2,3)
• InChIKey: SYRMCYHUHNCXQU-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 164.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.65
LogP ≤ 5	1.54
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]-2-oxoethyl]-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]-2-oxoethyl]-trimethylazanium formate (CID 162384658) 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]-2-oxoethyl]-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]-2-oxoethyl]-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]-2-oxoethyl]-trimethylazanium formate is Cc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)C[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]-2-oxoethyl]-trimethylazanium formate?

The InChIKey is SYRMCYHUHNCXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N10O2.CH2O2/c1-19-15-20(5-6-21(19)28(44)39-13-11-38(12-14-39)24(43)18-42(2,3)4)36-26-27-35-16-23(41(27)10-8-34-26)22-17-40(9-7-33)37-25(22)29(30,31)32;2-1-3/h5-6,8,10,15-17H,9,11-14,18H2,1-4H3;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]-2-oxoethyl]-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]-2-oxoethyl]-trimethylazanium formate has a molecular weight of 654.65 g/mol, XLogP of 1.54, 7 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]-2-oxoethyl]-trimethylazanium formate is sourced from PubChem (CID 162384658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).