sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide

C143H170BClF13N30NaO24 — CID 159873164

IUPACsodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide
SMILESCC.CC(C)(C)OC(=O)N1CCC(O)(O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.CCl.COc1cc(F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.[2H]C1(O)CCN(C(=O)OC(C)(C)C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCN(C(=O)OC(C)(C)C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCN(C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCNCC1(F)F.[2H]OC.[2H][B-]([2H])([2H])[2H].[Na+]
InChIInChI=1S/C32H33F2N7O5.C28H27F2N7O3.C27H25F2N7O3.C22H17FN6O2.C10H17F2NO4.2C10H17F2NO3.C2H6.CH3Cl.CH4O.BH4.Na/c1-19-12-20(6-7-24(19)44-21-8-11-41-27(15-21)36-18-38-41)39-29-28-23(35-17-37-29)13-22(43-5)14-25(28)45-26-9-10-40(16-32(26,33)34)30(42)46-31(2,3)4;1-17-10-18(4-5-22(17)39-19-6-9-37-25(13-19)32-16-34-37)35-27-26-21(31-15-33-27)11-20(38-3)12-23(26)40-24-7-8-36(2)14-28(24,29)30;1-16-9-17(3-4-21(16)38-18-6-8-36-24(12-18)32-15-34-36)35-26-25-20(31-14-33-26)10-19(37-2)11-22(25)39-23-5-7-30-13-27(23,28)29;1-13-7-14(3-4-19(13)31-15-5-6-29-20(10-15)25-12-27-29)28-22-21-17(23)8-16(30-2)9-18(21)24-11-26-22;1-8(2,3)17-7(14)13-5-4-10(15,16)9(11,12)6-13;2*1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;3*1-2;;/h6-8,11-15,17-18,26H,9-10,16H2,1-5H3,(H,35,37,39);4-6,9-13,15-16,24H,7-8,14H2,1-3H3,(H,31,33,35);3-4,6,8-12,14-15,23,30H,5,7,13H2,1-2H3,(H,31,33,35);3-12H,1-2H3,(H,24,26,28);15-16H,4-6H2,1-3H3;2*7,14H,4-6H2,1-3H3;1-2H3;1H3;2H,1H3;1H4;/q;;;;;;;;;;-1;+1/i26D;24D;23D;;;7D;;;;2D;1D4;
InChIKeyNSOIXZLWINIFRT-HNZJUAGBSA-N
MW3018.40 g/mol
LogP22.59
Rot. Bonds26

About sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide

sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide (PubChem CID 159873164) has the molecular formula C143H170BClF13N30NaO24 and a molecular weight of 3018.40 g/mol. Its IUPAC name is sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide.

Molecular Properties

Compound Namesodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide
PubChem CID159873164
Molecular FormulaC143H170BClF13N30NaO24
Molecular Weight3018.40 g/mol
Exact Mass3016.30
IUPAC Namesodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide
SMILESCC.CC(C)(C)OC(=O)N1CCC(O)(O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.CCl.COc1cc(F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.[2H]C1(O)CCN(C(=O)OC(C)(C)C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCN(C(=O)OC(C)(C)C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCN(C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCNCC1(F)F.[2H]OC.[2H][B-]([2H])([2H])[2H].[Na+]
InChIInChI=1S/C32H33F2N7O5.C28H27F2N7O3.C27H25F2N7O3.C22H17FN6O2.C10H17F2NO4.2C10H17F2NO3.C2H6.CH3Cl.CH4O.BH4.Na/c1-19-12-20(6-7-24(19)44-21-8-11-41-27(15-21)36-18-38-41)39-29-28-23(35-17-37-29)13-22(43-5)14-25(28)45-26-9-10-40(16-32(26,33)34)30(42)46-31(2,3)4;1-17-10-18(4-5-22(17)39-19-6-9-37-25(13-19)32-16-34-37)35-27-26-21(31-15-33-27)11-20(38-3)12-23(26)40-24-7-8-36(2)14-28(24,29)30;1-16-9-17(3-4-21(16)38-18-6-8-36-24(12-18)32-15-34-36)35-26-25-20(31-14-33-26)10-19(37-2)11-22(25)39-23-5-7-30-13-27(23,28)29;1-13-7-14(3-4-19(13)31-15-5-6-29-20(10-15)25-12-27-29)28-22-21-17(23)8-16(30-2)9-18(21)24-11-26-22;1-8(2,3)17-7(14)13-5-4-10(15,16)9(11,12)6-13;2*1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;3*1-2;;/h6-8,11-15,17-18,26H,9-10,16H2,1-5H3,(H,35,37,39);4-6,9-13,15-16,24H,7-8,14H2,1-3H3,(H,31,33,35);3-4,6,8-12,14-15,23,30H,5,7,13H2,1-2H3,(H,31,33,35);3-12H,1-2H3,(H,24,26,28);15-16H,4-6H2,1-3H3;2*7,14H,4-6H2,1-3H3;1-2H3;1H3;2H,1H3;1H4;/q;;;;;;;;;;-1;+1/i26D;24D;23D;;;7D;;;;2D;1D4;
InChIKeyNSOIXZLWINIFRT-HNZJUAGBSA-N
XLogP22.59
TPSA608.11 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds26
Heavy Atoms213
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003018.40
LogP ≤ 522.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide?
The IUPAC name of sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide (CID 159873164) is sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide.
What is the SMILES notation for sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide?
The canonical SMILES for sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide is CC.CC(C)(C)OC(=O)N1CCC(O)(O)C(F)(F)C1.CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.CCl.COc1cc(F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.[2H]C1(O)CCN(C(=O)OC(C)(C)C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCN(C(=O)OC(C)(C)C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCN(C)CC1(F)F.[2H]C1(Oc2cc(OC)cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c23)CCNCC1(F)F.[2H]OC.[2H][B-]([2H])([2H])[2H].[Na+].
What is the InChIKey of sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide?
The InChIKey is NSOIXZLWINIFRT-HNZJUAGBSA-N. The full InChI is InChI=1S/C32H33F2N7O5.C28H27F2N7O3.C27H25F2N7O3.C22H17FN6O2.C10H17F2NO4.2C10H17F2NO3.C2H6.CH3Cl.CH4O.BH4.Na/c1-19-12-20(6-7-24(19)44-21-8-11-41-27(15-21)36-18-38-41)39-29-28-23(35-17-37-29)13-22(43-5)14-25(28)45-26-9-10-40(16-32(26,33)34)30(42)46-31(2,3)4;1-17-10-18(4-5-22(17)39-19-6-9-37-25(13-19)32-16-34-37)35-27-26-21(31-15-33-27)11-20(38-3)12-23(26)40-24-7-8-36(2)14-28(24,29)30;1-16-9-17(3-4-21(16)38-18-6-8-36-24(12-18)32-15-34-36)35-26-25-20(31-14-33-26)10-19(37-2)11-22(25)39-23-5-7-30-13-27(23,28)29;1-13-7-14(3-4-19(13)31-15-5-6-29-20(10-15)25-12-27-29)28-22-21-17(23)8-16(30-2)9-18(21)24-11-26-22;1-8(2,3)17-7(14)13-5-4-10(15,16)9(11,12)6-13;2*1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;3*1-2;;/h6-8,11-15,17-18,26H,9-10,16H2,1-5H3,(H,35,37,39);4-6,9-13,15-16,24H,7-8,14H2,1-3H3,(H,31,33,35);3-4,6,8-12,14-15,23,30H,5,7,13H2,1-2H3,(H,31,33,35);3-12H,1-2H3,(H,24,26,28);15-16H,4-6H2,1-3H3;2*7,14H,4-6H2,1-3H3;1-2H3;1H3;2H,1H3;1H4;/q;;;;;;;;;;-1;+1/i26D;24D;23D;;;7D;;;;2D;1D4;.
What are the key properties of sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide?
sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide has a molecular weight of 3018.40 g/mol, XLogP of 22.59, 26 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-deuterio-3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-deuterio-3,3-difluoro-4-[7-methoxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4,4-dihydroxypiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;chloromethane;5-(4-deuterio-3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-(4-deuterio-3,3-difluoropiperidin-4-yl)oxy-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;deuteriooxymethane;ethane;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;tetradeuterioboranuide is sourced from PubChem (CID 159873164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).