tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide

C81H88Br3Cs3F7LiN18O20 — CID 161244916

About tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide

tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide (PubChem CID 161244916) has the molecular formula C81H88Br3Cs3F7LiN18O20 and a molecular weight of 2420.10 g/mol. Its IUPAC name is tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide.

Molecular Properties

• Compound Name: tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide
• PubChem CID: 161244916
• Molecular Formula: C81H88Br3Cs3F7LiN18O20
• Molecular Weight: 2420.10 g/mol
• Exact Mass: 2416.17
• IUPAC Name: tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide
• SMILES: Nc1ncc(Br)cc1O.O=CC(F)(F)F.O=CO[O-].[2H]c1nc(N)c(O)c([2H])c1Br.[2H]c1nc(N)c(OC(C)c2cc(F)ccc2C(=O)O)c([2H])c1-c1c(CN(C)C(=O)OC(C)(C)C)nn(C)c1[N+]#[C-].[2H]c1nc(N)c(OC(C)c2cc(F)ccc2C(=O)OC)c([2H])c1-c1c(CN(C)C(=O)OC(C)(C)C)nn(C)c1[N+]#[C-].[2H]c1nc(N)c(OC(C)c2cc(F)ccc2C(=O)OC)c([2H])c1Br.[Cs+].[Cs+].[Cs+].[F-].[H-].[Li+].[OH-]
• InChI: InChI=1S/C27H31FN6O5.C26H29FN6O5.C15H14BrFN2O3.2C5H5BrN2O.C2HF3O.CH2O3.3Cs.FH.Li.H2O.H/c1-15(19-12-17(28)9-10-18(19)25(35)37-8)38-21-11-16(13-31-23(21)29)22-20(32-34(7)24(22)30-5)14-33(6)26(36)39-27(2,3)4;1-14(18-11-16(27)8-9-17(18)24(34)35)37-20-10-15(12-30-22(20)28)21-19(31-33(7)23(21)29-5)13-32(6)25(36)38-26(2,3)4;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;2*6-3-1-4(9)5(7)8-2-3;3-2(4,5)1-6;2-1-4-3;;;;;;;/h9-13,15H,14H2,1-4,6-8H3,(H2,29,31);8-12,14H,13H2,1-4,6-7H3,(H2,28,30)(H,34,35);3-8H,1-2H3,(H2,18,19);2*1-2,9H,(H2,7,8);1H;1,3H;;;;1H;;1H2;/q;;;;;;;3*+1;;+1;;-1/p-3/i11D,13D;10D,12D;5D,7D;1D,2D
• InChIKey: JHHVWYWEWUFIKO-CYMJHNDWSA-K
• XLogP: -0.10
• TPSA: 552.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.10
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide?

The IUPAC name of tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide (CID 161244916) is tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide.

What is the SMILES notation for tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide?

The canonical SMILES for tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide is Nc1ncc(Br)cc1O.O=CC(F)(F)F.O=CO[O-].[2H]c1nc(N)c(O)c([2H])c1Br.[2H]c1nc(N)c(OC(C)c2cc(F)ccc2C(=O)O)c([2H])c1-c1c(CN(C)C(=O)OC(C)(C)C)nn(C)c1[N+]#[C-].[2H]c1nc(N)c(OC(C)c2cc(F)ccc2C(=O)OC)c([2H])c1-c1c(CN(C)C(=O)OC(C)(C)C)nn(C)c1[N+]#[C-].[2H]c1nc(N)c(OC(C)c2cc(F)ccc2C(=O)OC)c([2H])c1Br.[Cs+].[Cs+].[Cs+].[F-].[H-].[Li+].[OH-].

What is the InChIKey of tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide?

The InChIKey is JHHVWYWEWUFIKO-CYMJHNDWSA-K. The full InChI is InChI=1S/C27H31FN6O5.C26H29FN6O5.C15H14BrFN2O3.2C5H5BrN2O.C2HF3O.CH2O3.3Cs.FH.Li.H2O.H/c1-15(19-12-17(28)9-10-18(19)25(35)37-8)38-21-11-16(13-31-23(21)29)22-20(32-34(7)24(22)30-5)14-33(6)26(36)39-27(2,3)4;1-14(18-11-16(27)8-9-17(18)24(34)35)37-20-10-15(12-30-22(20)28)21-19(31-33(7)23(21)29-5)13-32(6)25(36)38-26(2,3)4;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;2*6-3-1-4(9)5(7)8-2-3;3-2(4,5)1-6;2-1-4-3;;;;;;;/h9-13,15H,14H2,1-4,6-8H3,(H2,29,31);8-12,14H,13H2,1-4,6-7H3,(H2,28,30)(H,34,35);3-8H,1-2H3,(H2,18,19);2*1-2,9H,(H2,7,8);1H;1,3H;;;;1H;;1H2;/q;;;;;;;3*+1;;+1;;-1/p-3/i11D,13D;10D,12D;5D,7D;1D,2D;;;;;;;;;;.

What are the key properties of tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide?

tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide has a molecular weight of 2420.10 g/mol, XLogP of -0.10, 19 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tricesium;lithium;2-amino-5-bromo-4,6-dideuteriopyridin-3-ol;2-amino-5-bromopyridin-3-ol;2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid;hydride;methyl 2-[1-[(2-amino-5-bromo-4,6-dideuterio-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[1-[[2-amino-4,6-dideuterio-5-[5-isocyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;oxido formate;2,2,2-trifluoroacetaldehyde;fluoride;hydroxide is sourced from PubChem (CID 161244916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).