tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde

C51H47F7N14O5 — CID 159878735

About tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde (PubChem CID 159878735) has the molecular formula C51H47F7N14O5 and a molecular weight of 1069.02 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159878735
• Molecular Formula: C51H47F7N14O5
• Molecular Weight: 1069.02 g/mol
• Exact Mass: 1068.37
• IUPAC Name: tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3ccnc(-c4cnc5cnc(C(F)F)cn45)n3)c2)CC1.O=C(c1cccc(-c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)c1)N1CCNCC1.O=CC(F)(F)F
• InChI: InChI=1S/C27H27F2N7O3.C22H19F2N7O.C2HF3O/c1-27(2,3)39-26(38)35-11-9-34(10-12-35)25(37)18-6-4-5-17(13-18)19-7-8-30-24(33-19)21-14-32-22-15-31-20(23(28)29)16-36(21)22;23-20(24)17-13-31-18(11-28-19(31)12-27-17)21-26-5-4-16(29-21)14-2-1-3-15(10-14)22(32)30-8-6-25-7-9-30;3-2(4,5)1-6/h4-8,13-16,23H,9-12H2,1-3H3;1-5,10-13,20,25H,6-9H2;1H
• InChIKey: NTGFSSBSFBEFAZ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 211.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.02
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde (CID 159878735) is tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3ccnc(-c4cnc5cnc(C(F)F)cn45)n3)c2)CC1.O=C(c1cccc(-c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)c1)N1CCNCC1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde?

The InChIKey is NTGFSSBSFBEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3.C22H19F2N7O.C2HF3O/c1-27(2,3)39-26(38)35-11-9-34(10-12-35)25(37)18-6-4-5-17(13-18)19-7-8-30-24(33-19)21-14-32-22-15-31-20(23(28)29)16-36(21)22;23-20(24)17-13-31-18(11-28-19(31)12-27-17)21-26-5-4-16(29-21)14-2-1-3-15(10-14)22(32)30-8-6-25-7-9-30;3-2(4,5)1-6/h4-8,13-16,23H,9-12H2,1-3H3;1-5,10-13,20,25H,6-9H2;1H.

What are the key properties of tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde has a molecular weight of 1069.02 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]benzoyl]piperazine-1-carboxylate;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159878735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).