dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate

C94H113BCl3Cs2F17N30O16 — CID 167621014

About dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate

dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate (PubChem CID 167621014) has the molecular formula C94H113BCl3Cs2F17N30O16 and a molecular weight of 2625.08 g/mol. Its IUPAC name is dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate.

Molecular Properties

• Compound Name: dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate
• PubChem CID: 167621014
• Molecular Formula: C94H113BCl3Cs2F17N30O16
• Molecular Weight: 2625.08 g/mol
• Exact Mass: 2622.59
• IUPAC Name: dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate
• SMILES: C.CC(C)(C)OC(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2.CC(C)(C)OC(=O)N1C2C=C(c3nc(Cl)ncc3F)CC1CC2.CC(C)(C)OC(=O)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2.Fc1cnc(Cl)nc1Cl.Nc1cnn(C(F)F)c1.Nc1cnn(C(F)F)c1.O=C(CCC(F)(F)F)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2.O=CO[O-].O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C(F)F)c1.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C20H23F3N6O2.C19H18F6N6O.C18H30BNO4.C16H19ClFN3O2.C4HCl2FN2.C4H3F2N3O2.2C4H5F2N3.C3H3N3O2.CH2O3.CH4.2Cs.H/c1-20(2,3)31-19(30)29-13-4-5-14(29)7-11(6-13)16-15(21)9-24-18(27-16)26-12-8-25-28(10-12)17(22)23;20-14-8-26-18(28-11-7-27-30(9-11)17(21)22)29-16(14)10-5-12-1-2-13(6-10)31(12)15(32)3-4-19(23,24)25;1-16(2,3)22-15(21)20-13-8-9-14(20)11-12(10-13)19-23-17(4,5)18(6,7)24-19;1-16(2,3)23-15(22)21-10-4-5-11(21)7-9(6-10)13-12(18)8-19-14(17)20-13;5-3-2(7)1-8-4(6)9-3;5-4(6)8-2-3(1-7-8)9(10)11;2*5-4(6)9-2-3(7)1-8-9;7-6(8)3-1-4-5-2-3;2-1-4-3;;;;/h6,8-10,13-14,17H,4-5,7H2,1-3H3,(H,24,26,27);5,7-9,12-13,17H,1-4,6H2,(H,26,28,29);10,13-14H,8-9,11H2,1-7H3;6,8,10-11H,4-5,7H2,1-3H3;1H;1-2,4H;2*1-2,4H,7H2;1-2H,(H,4,5);1,3H;1H4;;;/q;;;;;;;;;;;2*+1;-1/p-1
• InChIKey: QVNSFMIEPLXPNA-UHFFFAOYSA-M
• XLogP: 14.83
• TPSA: 560.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 18
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2625.08
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate?

The IUPAC name of dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate (CID 167621014) is dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate.

What is the SMILES notation for dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate?

The canonical SMILES for dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate is C.CC(C)(C)OC(=O)N1C2C=C(B3OC(C)(C)C(C)(C)O3)CC1CC2.CC(C)(C)OC(=O)N1C2C=C(c3nc(Cl)ncc3F)CC1CC2.CC(C)(C)OC(=O)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2.Fc1cnc(Cl)nc1Cl.Nc1cnn(C(F)F)c1.Nc1cnn(C(F)F)c1.O=C(CCC(F)(F)F)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2.O=CO[O-].O=[N+]([O-])c1cn[nH]c1.O=[N+]([O-])c1cnn(C(F)F)c1.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate?

The InChIKey is QVNSFMIEPLXPNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23F3N6O2.C19H18F6N6O.C18H30BNO4.C16H19ClFN3O2.C4HCl2FN2.C4H3F2N3O2.2C4H5F2N3.C3H3N3O2.CH2O3.CH4.2Cs.H/c1-20(2,3)31-19(30)29-13-4-5-14(29)7-11(6-13)16-15(21)9-24-18(27-16)26-12-8-25-28(10-12)17(22)23;20-14-8-26-18(28-11-7-27-30(9-11)17(21)22)29-16(14)10-5-12-1-2-13(6-10)31(12)15(32)3-4-19(23,24)25;1-16(2,3)22-15(21)20-13-8-9-14(20)11-12(10-13)19-23-17(4,5)18(6,7)24-19;1-16(2,3)23-15(22)21-10-4-5-11(21)7-9(6-10)13-12(18)8-19-14(17)20-13;5-3-2(7)1-8-4(6)9-3;5-4(6)8-2-3(1-7-8)9(10)11;2*5-4(6)9-2-3(7)1-8-9;7-6(8)3-1-4-5-2-3;2-1-4-3;;;;/h6,8-10,13-14,17H,4-5,7H2,1-3H3,(H,24,26,27);5,7-9,12-13,17H,1-4,6H2,(H,26,28,29);10,13-14H,8-9,11H2,1-7H3;6,8,10-11H,4-5,7H2,1-3H3;1H;1-2,4H;2*1-2,4H,7H2;1-2H,(H,4,5);1,3H;1H4;;;/q;;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate?

dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate has a molecular weight of 2625.08 g/mol, XLogP of 14.83, 18 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;2,4-dichloro-5-fluoropyrimidine;1-(difluoromethyl)-4-nitropyrazole;bis(1-(difluoromethyl)pyrazol-4-amine);1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;hydride;methane;4-nitro-1H-pyrazole;oxido formate is sourced from PubChem (CID 167621014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).