tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride

C107H126Cl3F9N22O19S2 — CID 159402928

About tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride

tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride (PubChem CID 159402928) has the molecular formula C107H126Cl3F9N22O19S2 and a molecular weight of 2365.79 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride
• PubChem CID: 159402928
• Molecular Formula: C107H126Cl3F9N22O19S2
• Molecular Weight: 2365.79 g/mol
• Exact Mass: 2362.79
• IUPAC Name: tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1cc(F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.COc1cc(O[C@H]2CCNCC2(F)F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.Cl.ClCCl.OC1CCNCC1(F)F.S.S
• InChI: InChI=1S/C32H33F2N7O5.C27H25F2N7O3.C22H17FN6O2.C10H17F2NO3.C10H18O5.C5H9F2NO.CH2Cl2.ClH.2H2S/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;1-16-9-17(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;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-5(7)3-8-2-1-4(5)9;2-1-3;;;/h6-8,11-15,17-18,26H,9-10,16H2,1-5H3,(H,35,37,39);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);7,14H,4-6H2,1-3H3;1-6H3;4,8-9H,1-3H2;1H2;1H;2*1H2/t26-;23-;;;;;;;;/m00......../s1
• InChIKey: BPEOXAWAGNNJRT-RQVHKVNGSA-N
• XLogP: 22.66
• TPSA: 463.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2365.79
LogP ≤ 5	22.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride?

The IUPAC name of tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride (CID 159402928) is tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride.

What is the SMILES notation for tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride?

The canonical SMILES for tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride is CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COc1cc(F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.COc1cc(O[C@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.COc1cc(O[C@H]2CCNCC2(F)F)c2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2c1.Cl.ClCCl.OC1CCNCC1(F)F.S.S.

What is the InChIKey of tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride?

The InChIKey is BPEOXAWAGNNJRT-RQVHKVNGSA-N. The full InChI is InChI=1S/C32H33F2N7O5.C27H25F2N7O3.C22H17FN6O2.C10H17F2NO3.C10H18O5.C5H9F2NO.CH2Cl2.ClH.2H2S/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;1-16-9-17(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;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-5(7)3-8-2-1-4(5)9;2-1-3;;;/h6-8,11-15,17-18,26H,9-10,16H2,1-5H3,(H,35,37,39);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);7,14H,4-6H2,1-3H3;1-6H3;4,8-9H,1-3H2;1H2;1H;2*1H2/t26-;23-;;;;;;;;/m00......../s1.

What are the key properties of tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride?

tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride has a molecular weight of 2365.79 g/mol, XLogP of 22.66, 19 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tert-butyl (4S)-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 (2-methylpropan-2-yl)oxycarbonyl carbonate;dichloromethane;3,3-difluoropiperidin-4-ol;5-[(4S)-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;5-fluoro-7-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;sulfane;hydrochloride is sourced from PubChem (CID 159402928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).