[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid

C28H29ClF3N9O4 — CID 175356541

About [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid

[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid (PubChem CID 175356541) has the molecular formula C28H29ClF3N9O4 and a molecular weight of 648.05 g/mol. Its IUPAC name is [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid.

Molecular Properties

• Compound Name: [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid
• PubChem CID: 175356541
• Molecular Formula: C28H29ClF3N9O4
• Molecular Weight: 648.05 g/mol
• Exact Mass: 647.20
• IUPAC Name: [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid
• SMILES: O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCN(C(=O)C2CCNCC2)CC1.O=CO
• InChI: InChI=1S/C27H27ClF3N9O2.CH2O2/c28-20-13-17(1-2-18(20)26(42)39-11-9-38(10-12-39)25(41)16-3-5-32-6-4-16)36-23-24-34-15-21(40(24)8-7-33-23)19-14-35-37-22(19)27(29,30)31;2-1-3/h1-2,7-8,13-16,32H,3-6,9-12H2,(H,33,36)(H,35,37);1H,(H,2,3)
• InChIKey: VBRMOUHJSAXRFO-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.05
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid?

The IUPAC name of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid (CID 175356541) is [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid.

What is the SMILES notation for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid?

The canonical SMILES for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid is O=C(c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)N1CCN(C(=O)C2CCNCC2)CC1.O=CO.

What is the InChIKey of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid?

The InChIKey is VBRMOUHJSAXRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N9O2.CH2O2/c28-20-13-17(1-2-18(20)26(42)39-11-9-38(10-12-39)25(41)16-3-5-32-6-4-16)36-23-24-34-15-21(40(24)8-7-33-23)19-14-35-37-22(19)27(29,30)31;2-1-3/h1-2,7-8,13-16,32H,3-6,9-12H2,(H,33,36)(H,35,37);1H,(H,2,3).

What are the key properties of [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid?

[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid has a molecular weight of 648.05 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid is sourced from PubChem (CID 175356541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).