tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane

C151H151F11IN35O18 — CID 161037953

About tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane

tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane (PubChem CID 161037953) has the molecular formula C151H151F11IN35O18 and a molecular weight of 3083.00 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane.

Molecular Properties

• Compound Name: tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane
• PubChem CID: 161037953
• Molecular Formula: C151H151F11IN35O18
• Molecular Weight: 3083.00 g/mol
• Exact Mass: 3081.10
• IUPAC Name: tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane
• SMILES: CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.Cc1cc(Nc2ncnc3cccc(F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCNCC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.[2H]C([2H])([2H])I
• InChI: InChI=1S/3C31H31F2N7O4.C26H23F2N7O2.C21H15FN6O.C10H17F2NO3.CH3I/c3*1-19-14-20(8-9-23(19)42-21-10-13-40-26(15-21)35-18-37-40)38-28-27-22(34-17-36-28)6-5-7-24(27)43-25-11-12-39(16-31(25,32)33)29(41)44-30(2,3)4;1-16-11-17(5-6-20(16)36-18-8-10-35-23(12-18)31-15-33-35)34-25-24-19(30-14-32-25)3-2-4-21(24)37-22-7-9-29-13-26(22,27)28;1-13-9-14(27-21-20-16(22)3-2-4-17(20)23-11-25-21)5-6-18(13)29-15-7-8-28-19(10-15)24-12-26-28;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;1-2/h3*5-10,13-15,17-18,25H,11-12,16H2,1-4H3,(H,34,36,38);2-6,8,10-12,14-15,22,29H,7,9,13H2,1H3,(H,30,32,34);2-12H,1H3,(H,23,25,27);7,14H,4-6H2,1-3H3;1H3/i;;;;;;1D3
• InChIKey: UAMQDAVBGAGDJE-NZYRDBKKSA-N
• XLogP: 31.84
• TPSA: 573.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 49
• Rotatable Bonds: 28
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3083.00
LogP ≤ 5	31.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane?

The IUPAC name of tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane (CID 161037953) is tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane.

What is the SMILES notation for tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane?

The canonical SMILES for tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane is CC(C)(C)OC(=O)N1CCC(O)C(F)(F)C1.Cc1cc(Nc2ncnc3cccc(F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.Cc1cc(Nc2ncnc3cccc(OC4CCNCC4(F)F)c23)ccc1Oc1ccn2ncnc2c1.[2H]C([2H])([2H])I.

What is the InChIKey of tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane?

The InChIKey is UAMQDAVBGAGDJE-NZYRDBKKSA-N. The full InChI is InChI=1S/3C31H31F2N7O4.C26H23F2N7O2.C21H15FN6O.C10H17F2NO3.CH3I/c3*1-19-14-20(8-9-23(19)42-21-10-13-40-26(15-21)35-18-37-40)38-28-27-22(34-17-36-28)6-5-7-24(27)43-25-11-12-39(16-31(25,32)33)29(41)44-30(2,3)4;1-16-11-17(5-6-20(16)36-18-8-10-35-23(12-18)31-15-33-35)34-25-24-19(30-14-32-25)3-2-4-21(24)37-22-7-9-29-13-26(22,27)28;1-13-9-14(27-21-20-16(22)3-2-4-17(20)23-11-25-21)5-6-18(13)29-15-7-8-28-19(10-15)24-12-26-28;1-9(2,3)16-8(15)13-5-4-7(14)10(11,12)6-13;1-2/h3*5-10,13-15,17-18,25H,11-12,16H2,1-4H3,(H,34,36,38);2-6,8,10-12,14-15,22,29H,7,9,13H2,1H3,(H,30,32,34);2-12H,1H3,(H,23,25,27);7,14H,4-6H2,1-3H3;1H3/i;;;;;;1D3.

What are the key properties of tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane?

tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane has a molecular weight of 3083.00 g/mol, XLogP of 31.84, 28 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,3-difluoro-4-hydroxypiperidine-1-carboxylate;tris(tert-butyl 3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-5-yl]oxypiperidine-1-carboxylate);5-(3,3-difluoropiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;5-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine;trideuterio(iodo)methane is sourced from PubChem (CID 161037953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).