4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate

C46H53BrF2N8O11 — CID 165027467

About 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate

4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate (PubChem CID 165027467) has the molecular formula C46H53BrF2N8O11 and a molecular weight of 1011.87 g/mol. Its IUPAC name is 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate.

Molecular Properties

• Compound Name: 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate
• PubChem CID: 165027467
• Molecular Formula: C46H53BrF2N8O11
• Molecular Weight: 1011.87 g/mol
• Exact Mass: 1010.30
• IUPAC Name: 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate
• SMILES: CCOC(=O)C1(C#N)CCOCC1.CCOc1cc2nc(C3(C#N)CCOCC3)cn2cc1NC(=O)c1cccc(C(F)F)n1.N#CC1(C(=O)CBr)CCOCC1.N#CC1(C(=O)O)CCOCC1
• InChI: InChI=1S/C22H21F2N5O3.C9H13NO3.C8H10BrNO2.C7H9NO3/c1-2-32-17-10-19-28-18(22(13-25)6-8-31-9-7-22)12-29(19)11-16(17)27-21(30)15-5-3-4-14(26-15)20(23)24;1-2-13-8(11)9(7-10)3-5-12-6-4-9;9-5-7(11)8(6-10)1-3-12-4-2-8;8-5-7(6(9)10)1-3-11-4-2-7/h3-5,10-12,20H,2,6-9H2,1H3,(H,27,30);2-6H2,1H3;1-5H2;1-4H2,(H,9,10)
• InChIKey: MCRMXBMNUXTYJO-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 281.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.87
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate?

The IUPAC name of 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate (CID 165027467) is 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate.

What is the SMILES notation for 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate?

The canonical SMILES for 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate is CCOC(=O)C1(C#N)CCOCC1.CCOc1cc2nc(C3(C#N)CCOCC3)cn2cc1NC(=O)c1cccc(C(F)F)n1.N#CC1(C(=O)CBr)CCOCC1.N#CC1(C(=O)O)CCOCC1.

What is the InChIKey of 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate?

The InChIKey is MCRMXBMNUXTYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3.C9H13NO3.C8H10BrNO2.C7H9NO3/c1-2-32-17-10-19-28-18(22(13-25)6-8-31-9-7-22)12-29(19)11-16(17)27-21(30)15-5-3-4-14(26-15)20(23)24;1-2-13-8(11)9(7-10)3-5-12-6-4-9;9-5-7(11)8(6-10)1-3-12-4-2-8;8-5-7(6(9)10)1-3-11-4-2-7/h3-5,10-12,20H,2,6-9H2,1H3,(H,27,30);2-6H2,1H3;1-5H2;1-4H2,(H,9,10).

What are the key properties of 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate?

4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate has a molecular weight of 1011.87 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromoacetyl)oxane-4-carbonitrile;4-cyanooxane-4-carboxylic acid;N-[2-(4-cyanooxan-4-yl)-7-ethoxyimidazo[1,2-a]pyridin-6-yl]-6-(difluoromethyl)pyridine-2-carboxamide;ethyl 4-cyanooxane-4-carboxylate is sourced from PubChem (CID 165027467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).