tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride

C119H167Cl3F6N28O23S2 — CID 159585774

About tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride

tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride (PubChem CID 159585774) has the molecular formula C119H167Cl3F6N28O23S2 and a molecular weight of 2642.30 g/mol. Its IUPAC name is tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride
• PubChem CID: 159585774
• Molecular Formula: C119H167Cl3F6N28O23S2
• Molecular Weight: 2642.30 g/mol
• Exact Mass: 2639.12
• IUPAC Name: tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.CC(C)N1CCOc2c(F)cc(-c3nc(Cc4cn(C5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Cc4cn(C5CCNCC5)cn4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Cl)ncc3F)cc21.CS(=O)(=O)Cl.Cl.O=[N+]([O-])c1cn[nH]c1
• InChI: InChI=1S/C29H36F2N6O3.C24H28F2N6O.C15H14ClF2N3O.C13H20N4O4.C13H22N4O2.C11H21NO5S.C10H19NO3.C3H3N3O2.CH3ClO2S.ClH/c1-18(2)37-10-11-39-27-22(30)12-19(13-24(27)37)26-23(31)15-32-25(34-26)14-20-16-36(17-33-20)21-6-8-35(9-7-21)28(38)40-29(3,4)5;1-15(2)32-7-8-33-24-19(25)9-16(10-21(24)32)23-20(26)12-28-22(30-23)11-17-13-31(14-29-17)18-3-5-27-6-4-18;1-8(2)21-3-4-22-14-10(17)5-9(6-12(14)21)13-11(18)7-19-15(16)20-13;1-13(2,3)21-12(18)15-6-4-10(5-7-15)16-9-11(8-14-16)17(19)20;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-6(8)3-1-4-5-2-3;1-5(2,3)4;/h12-13,15-18,21H,6-11,14H2,1-5H3;9-10,12-15,18,27H,3-8,11H2,1-2H3;5-8H,3-4H2,1-2H3;8-10H,4-7H2,1-3H3;8-9,11H,4-7,14H2,1-3H3;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1-2H,(H,4,5);1H3;1H
• InChIKey: LYDODEAMGFBKSJ-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 584.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 18
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2642.30
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride?

The IUPAC name of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride (CID 159585774) is tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride.

What is the SMILES notation for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride?

The canonical SMILES for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc([N+](=O)[O-])cn2)CC1.CC(C)N1CCOc2c(F)cc(-c3nc(Cc4cn(C5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Cc4cn(C5CCNCC5)cn4)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Cl)ncc3F)cc21.CS(=O)(=O)Cl.Cl.O=[N+]([O-])c1cn[nH]c1.

What is the InChIKey of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride?

The InChIKey is LYDODEAMGFBKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O3.C24H28F2N6O.C15H14ClF2N3O.C13H20N4O4.C13H22N4O2.C11H21NO5S.C10H19NO3.C3H3N3O2.CH3ClO2S.ClH/c1-18(2)37-10-11-39-27-22(30)12-19(13-24(27)37)26-23(31)15-32-25(34-26)14-20-16-36(17-33-20)21-6-8-35(9-7-21)28(38)40-29(3,4)5;1-15(2)32-7-8-33-24-19(25)9-16(10-21(24)32)23-20(26)12-28-22(30-23)11-17-13-31(14-29-17)18-3-5-27-6-4-18;1-8(2)21-3-4-22-14-10(17)5-9(6-12(14)21)13-11(18)7-19-15(16)20-13;1-13(2,3)21-12(18)15-6-4-10(5-7-15)16-9-11(8-14-16)17(19)20;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-6(8)3-1-4-5-2-3;1-5(2,3)4;/h12-13,15-18,21H,6-11,14H2,1-5H3;9-10,12-15,18,27H,3-8,11H2,1-2H3;5-8H,3-4H2,1-2H3;8-10H,4-7H2,1-3H3;8-9,11H,4-7,14H2,1-3H3;9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1-2H,(H,4,5);1H3;1H.

What are the key properties of tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride?

tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride has a molecular weight of 2642.30 g/mol, XLogP of 20.88, 18 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]imidazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate;6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;8-fluoro-6-[5-fluoro-2-[(1-piperidin-4-ylimidazol-4-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine;methanesulfonyl chloride;4-nitro-1H-pyrazole;hydrochloride is sourced from PubChem (CID 159585774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).