ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide

C45H41ClF3N11O8 — CID 159100593

About ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide

ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide (PubChem CID 159100593) has the molecular formula C45H41ClF3N11O8 and a molecular weight of 956.34 g/mol. Its IUPAC name is ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide
• PubChem CID: 159100593
• Molecular Formula: C45H41ClF3N11O8
• Molecular Weight: 956.34 g/mol
• Exact Mass: 955.28
• IUPAC Name: ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide
• SMILES: C/C=C(\C(C)=O)C(=O)OCC.CCOC(=O)C1=CN=C(c2cnc3ccc(F)cn23)CC1=O.CCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.[H]/N=C(\N)c1cnc2ccc(F)cn12
• InChI: InChI=1S/C15H12FN3O3.C14H10ClFN4O2.C8H7FN4.C8H12O3/c1-2-22-15(21)10-6-17-11(5-13(10)20)12-7-18-14-4-3-9(16)8-19(12)14;1-2-22-14(21)9-5-18-13(19-12(9)15)10-6-17-11-4-3-8(16)7-20(10)11;9-5-1-2-7-12-3-6(8(10)11)13(7)4-5;1-4-7(6(3)9)8(10)11-5-2/h3-4,6-8H,2,5H2,1H3;3-7H,2H2,1H3;1-4H,(H3,10,11);4H,5H2,1-3H3/b;;;7-4+
• InChIKey: KDFMYKZEKAMTPY-ULUWJLIFSA-N
• XLogP: 6.29
• TPSA: 252.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.34
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide?

The IUPAC name of ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide (CID 159100593) is ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide.

What is the SMILES notation for ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide?

The canonical SMILES for ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide is C/C=C(\C(C)=O)C(=O)OCC.CCOC(=O)C1=CN=C(c2cnc3ccc(F)cn23)CC1=O.CCOC(=O)c1cnc(-c2cnc3ccc(F)cn23)nc1Cl.[H]/N=C(\N)c1cnc2ccc(F)cn12.

What is the InChIKey of ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide?

The InChIKey is KDFMYKZEKAMTPY-ULUWJLIFSA-N. The full InChI is InChI=1S/C15H12FN3O3.C14H10ClFN4O2.C8H7FN4.C8H12O3/c1-2-22-15(21)10-6-17-11(5-13(10)20)12-7-18-14-4-3-9(16)8-19(12)14;1-2-22-14(21)9-5-18-13(19-12(9)15)10-6-17-11-4-3-8(16)7-20(10)11;9-5-1-2-7-12-3-6(8(10)11)13(7)4-5;1-4-7(6(3)9)8(10)11-5-2/h3-4,6-8H,2,5H2,1H3;3-7H,2H2,1H3;1-4H,(H3,10,11);4H,5H2,1-3H3/b;;;7-4+.

What are the key properties of ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide?

ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide has a molecular weight of 956.34 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-2-acetylbut-2-enoate;ethyl 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate;ethyl 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-oxo-3H-pyridine-5-carboxylate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide is sourced from PubChem (CID 159100593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).