ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate

C26H32ClFN6O4 — CID 164945400

About ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3-methylimidazo[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]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 164945400) has the molecular formula C26H32ClFN6O4 and a molecular weight of 547.03 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]-3-methylimidazo[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]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 164945400
• Molecular Formula: C26H32ClFN6O4
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.22
• IUPAC Name: ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate
• SMILES: CCOC(=O)c1nc2c(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)nc(-c3ccnc(Cl)c3)cn2c1C
• InChI: InChI=1S/C26H32ClFN6O4/c1-6-37-23(35)20-16(2)34-14-18(17-7-10-29-19(27)13-17)31-21(22(34)32-20)30-15-26(28)8-11-33(12-9-26)24(36)38-25(3,4)5/h7,10,13-14H,6,8-9,11-12,15H2,1-5H3,(H,30,31)
• InChIKey: JGWQSQKZFJSDSJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	5.08
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]-3-methylimidazo[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]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate (CID 164945400) is ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3-methylimidazo[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]-3-methylimidazo[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]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate is CCOC(=O)c1nc2c(NCC3(F)CCN(C(=O)OC(C)(C)C)CC3)nc(-c3ccnc(Cl)c3)cn2c1C.

What is the InChIKey of ethyl 6-(2-chloro-4-pyridinyl)-8-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is JGWQSQKZFJSDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O4/c1-6-37-23(35)20-16(2)34-14-18(17-7-10-29-19(27)13-17)31-21(22(34)32-20)30-15-26(28)8-11-33(12-9-26)24(36)38-25(3,4)5/h7,10,13-14H,6,8-9,11-12,15H2,1-5H3,(H,30,31).

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]-3-methylimidazo[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]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 547.03 g/mol, XLogP of 5.08, 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]-3-methylimidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 164945400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).