sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane

C63H73BBr3F9IN12NaO2 — CID 159825024

IUPACsodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane
SMILESBrB(Br)Br.COc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1.Cc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1.Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3O)CC2)nc2ncccc21.[3H]C([3H])([3H])I.[H-].[H][H].[Na+]
InChIInChI=1S/C21H23F3N4O.C21H23F3N4.C20H21F3N4O.CH3I.BBr3.Na.H2.H/c1-27-17-4-3-9-25-20(17)26-19(27)13-28-10-7-14(8-11-28)16-6-5-15(21(22,23)24)12-18(16)29-2;1-14-12-16(21(22,23)24)5-6-17(14)15-7-10-28(11-8-15)13-19-26-20-18(27(19)2)4-3-9-25-20;1-26-16-3-2-8-24-19(16)25-18(26)12-27-9-6-13(7-10-27)15-5-4-14(11-17(15)28)20(21,22)23;1-2;2-1(3)4;;;/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3;3-6,9,12,15H,7-8,10-11,13H2,1-2H3;2-5,8,11,13,28H,6-7,9-10,12H2,1H3;1H3;;;1H;/q;;;;;+1;;-1/i;;;1T3;;;;
InChIKeyKYZGOIGCFMOLED-VHGQFGNCSA-N
MW1607.78 g/mol
LogP13.69
Rot. Bonds10

About sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane

sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane (PubChem CID 159825024) has the molecular formula C63H73BBr3F9IN12NaO2 and a molecular weight of 1607.78 g/mol. Its IUPAC name is sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane.

Molecular Properties

Compound Namesodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane
PubChem CID159825024
Molecular FormulaC63H73BBr3F9IN12NaO2
Molecular Weight1607.78 g/mol
Exact Mass1604.27
IUPAC Namesodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane
SMILESBrB(Br)Br.COc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1.Cc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1.Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3O)CC2)nc2ncccc21.[3H]C([3H])([3H])I.[H-].[H][H].[Na+]
InChIInChI=1S/C21H23F3N4O.C21H23F3N4.C20H21F3N4O.CH3I.BBr3.Na.H2.H/c1-27-17-4-3-9-25-20(17)26-19(27)13-28-10-7-14(8-11-28)16-6-5-15(21(22,23)24)12-18(16)29-2;1-14-12-16(21(22,23)24)5-6-17(14)15-7-10-28(11-8-15)13-19-26-20-18(27(19)2)4-3-9-25-20;1-26-16-3-2-8-24-19(16)25-18(26)12-27-9-6-13(7-10-27)15-5-4-14(11-17(15)28)20(21,22)23;1-2;2-1(3)4;;;/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3;3-6,9,12,15H,7-8,10-11,13H2,1-2H3;2-5,8,11,13,28H,6-7,9-10,12H2,1H3;1H3;;;1H;/q;;;;;+1;;-1/i;;;1T3;;;;
InChIKeyKYZGOIGCFMOLED-VHGQFGNCSA-N
XLogP13.69
TPSA131.31 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.78
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane?
The IUPAC name of sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane (CID 159825024) is sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane.
What is the SMILES notation for sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane?
The canonical SMILES for sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane is BrB(Br)Br.COc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1.Cc1cc(C(F)(F)F)ccc1C1CCN(Cc2nc3ncccc3n2C)CC1.Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3O)CC2)nc2ncccc21.[3H]C([3H])([3H])I.[H-].[H][H].[Na+].
What is the InChIKey of sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane?
The InChIKey is KYZGOIGCFMOLED-VHGQFGNCSA-N. The full InChI is InChI=1S/C21H23F3N4O.C21H23F3N4.C20H21F3N4O.CH3I.BBr3.Na.H2.H/c1-27-17-4-3-9-25-20(17)26-19(27)13-28-10-7-14(8-11-28)16-6-5-15(21(22,23)24)12-18(16)29-2;1-14-12-16(21(22,23)24)5-6-17(14)15-7-10-28(11-8-15)13-19-26-20-18(27(19)2)4-3-9-25-20;1-26-16-3-2-8-24-19(16)25-18(26)12-27-9-6-13(7-10-27)15-5-4-14(11-17(15)28)20(21,22)23;1-2;2-1(3)4;;;/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3;3-6,9,12,15H,7-8,10-11,13H2,1-2H3;2-5,8,11,13,28H,6-7,9-10,12H2,1H3;1H3;;;1H;/q;;;;;+1;;-1/i;;;1T3;;;;.
What are the key properties of sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane?
sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane has a molecular weight of 1607.78 g/mol, XLogP of 13.69, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;iodo(tritritio)methane;2-[[4-[2-methoxy-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-b]pyridine;2-[1-[(1-methylimidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-5-(trifluoromethyl)phenol;1-methyl-2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine;molecular hydrogen;tribromoborane is sourced from PubChem (CID 159825024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).