dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride

C46H40Cl2Cs2F8N4O9 — CID 157353307

About dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride

dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride (PubChem CID 157353307) has the molecular formula C46H40Cl2Cs2F8N4O9 and a molecular weight of 1281.54 g/mol. Its IUPAC name is dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride
• PubChem CID: 157353307
• Molecular Formula: C46H40Cl2Cs2F8N4O9
• Molecular Weight: 1281.54 g/mol
• Exact Mass: 1280.02
• IUPAC Name: dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride
• SMILES: CC(C)(C)OC(=O)Nc1c(F)cccc1F.CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1F.Cl.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C20H14F4N2O2.C14H10ClF2NO2.C11H13F2NO2.CH2O3.ClH.2Cs.H/c1-2-28-20(27)13-8-9-17(26-19-14(22)4-3-5-15(19)23)25-18(13)12-7-6-11(21)10-16(12)24;1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13;2-1-4-3;;;;/h3-10H,2H2,1H3,(H,25,26);3-7H,2H2,1H3;4-6H,1-3H3,(H,14,15);1,3H;1H;;;/q;;;;;2*+1;-1/p-1
• InChIKey: FBVVHGSSYJXXMP-UHFFFAOYSA-M
• XLogP: 5.37
• TPSA: 178.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride?

The IUPAC name of dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride (CID 157353307) is dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride.

What is the SMILES notation for dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride?

The canonical SMILES for dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride is CC(C)(C)OC(=O)Nc1c(F)cccc1F.CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1ccc(Nc2c(F)cccc2F)nc1-c1ccc(F)cc1F.Cl.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride?

The InChIKey is FBVVHGSSYJXXMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14F4N2O2.C14H10ClF2NO2.C11H13F2NO2.CH2O3.ClH.2Cs.H/c1-2-28-20(27)13-8-9-17(26-19-14(22)4-3-5-15(19)23)25-18(13)12-7-6-11(21)10-16(12)24;1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-11(2,3)16-10(15)14-9-7(12)5-4-6-8(9)13;2-1-4-3;;;;/h3-10H,2H2,1H3,(H,25,26);3-7H,2H2,1H3;4-6H,1-3H3,(H,14,15);1,3H;1H;;;/q;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride?

dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride has a molecular weight of 1281.54 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;tert-butyl N-(2,6-difluorophenyl)carbamate;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 6-(2,6-difluoroanilino)-2-(2,4-difluorophenyl)pyridine-3-carboxylate;hydride;oxido formate;hydrochloride is sourced from PubChem (CID 157353307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).