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

C39H27ClF3N15O3 — CID 158279688

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

4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 158279688) has the molecular formula C39H27ClF3N15O3 and a molecular weight of 846.19 g/mol. Its IUPAC name is 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
• PubChem CID: 158279688
• Molecular Formula: C39H27ClF3N15O3
• Molecular Weight: 846.19 g/mol
• Exact Mass: 845.21
• IUPAC Name: 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
• SMILES: C/C=C(\C#N)C(=O)OCC.N#Cc1cnc(-c2cnc3ccc(F)cn23)[nH]c1=O.N#Cc1cnc(-c2cnc3ccc(F)cn23)nc1Cl.[H]/N=C(\N)c1cnc2ccc(F)cn12
• InChI: InChI=1S/C12H5ClFN5.C12H6FN5O.C8H7FN4.C7H9NO2/c13-11-7(3-15)4-17-12(18-11)9-5-16-10-2-1-8(14)6-19(9)10;13-8-1-2-10-15-5-9(18(10)6-8)11-16-4-7(3-14)12(19)17-11;9-5-1-2-7-12-3-6(8(10)11)13(7)4-5;1-3-6(5-8)7(9)10-4-2/h1-2,4-6H;1-2,4-6H,(H,16,17,19);1-4H,(H3,10,11);3H,4H2,1-2H3/b;;;6-3+
• InChIKey: GKBGDHPCIPFBAE-FJBIDNMKSA-N
• XLogP: 5.33
• TPSA: 270.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.19
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 158279688) is 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

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

The canonical SMILES for 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is C/C=C(\C#N)C(=O)OCC.N#Cc1cnc(-c2cnc3ccc(F)cn23)[nH]c1=O.N#Cc1cnc(-c2cnc3ccc(F)cn23)nc1Cl.[H]/N=C(\N)c1cnc2ccc(F)cn12.

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

The InChIKey is GKBGDHPCIPFBAE-FJBIDNMKSA-N. The full InChI is InChI=1S/C12H5ClFN5.C12H6FN5O.C8H7FN4.C7H9NO2/c13-11-7(3-15)4-17-12(18-11)9-5-16-10-2-1-8(14)6-19(9)10;13-8-1-2-10-15-5-9(18(10)6-8)11-16-4-7(3-14)12(19)17-11;9-5-1-2-7-12-3-6(8(10)11)13(7)4-5;1-3-6(5-8)7(9)10-4-2/h1-2,4-6H;1-2,4-6H,(H,16,17,19);1-4H,(H3,10,11);3H,4H2,1-2H3/b;;;6-3+.

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

4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 846.19 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carbonitrile;ethyl (E)-2-cyanobut-2-enoate;6-fluoroimidazo[1,2-a]pyridine-3-carboximidamide;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 158279688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).