ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate

C25H30ClFN6O4 — CID 164945314

About ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate

ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 164945314) has the molecular formula C25H30ClFN6O4 and a molecular weight of 533.00 g/mol. Its IUPAC name is ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 164945314
• Molecular Formula: C25H30ClFN6O4
• Molecular Weight: 533.00 g/mol
• Exact Mass: 532.20
• IUPAC Name: ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1cn2cc(-c3ccnc(Cl)c3)nc(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)c2n1
• InChI: InChI=1S/C25H30ClFN6O4/c1-5-36-22(34)18-14-33-13-17(16-6-9-28-19(26)12-16)30-20(21(33)31-18)29-15-25(27)7-10-32(11-8-25)23(35)37-24(2,3)4/h6,9,12-14H,5,7-8,10-11,15H2,1-4H3,(H,29,30)
• InChIKey: AGDZFLVNTOBEMO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.00
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate (CID 164945314) is ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate is CCOC(=O)c1cn2cc(-c3ccnc(Cl)c3)nc(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)c2n1.

What is the InChIKey of ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is AGDZFLVNTOBEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN6O4/c1-5-36-22(34)18-14-33-13-17(16-6-9-28-19(26)12-16)30-20(21(33)31-18)29-15-25(27)7-10-32(11-8-25)23(35)37-24(2,3)4/h6,9,12-14H,5,7-8,10-11,15H2,1-4H3,(H,29,30).

What are the key properties of ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate?

ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 533.00 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]imidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 164945314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).