tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid

C107H125F15N32O24S4 — CID 164948169

About tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid

tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 164948169) has the molecular formula C107H125F15N32O24S4 and a molecular weight of 2662.65 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 164948169
• Molecular Formula: C107H125F15N32O24S4
• Molecular Weight: 2662.65 g/mol
• Exact Mass: 2660.86
• IUPAC Name: tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C(=O)OC(C)(C)C)C(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.O=C(O)C(F)(F)F.[2H]C([2H])([2H])NC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.[2H]C([2H])([2H])NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
• InChI: InChI=1S/C35H45F3N8O9S.C30H37F3N8O7S.2C20H21F3N8O3S.C2HF3O2/c1-32(2,3)53-29(48)43(10)27(47)21-13-15-22(16-14-21)46(31(50)55-34(7,8)9)28-41-19-23(35(36,37)38)25(42-28)45(30(49)54-33(4,5)6)20-24-26(40-18-17-39-24)44(11)56(12,51)52;1-28(2,3)47-26(43)40(17-21-23(36-15-14-35-21)39(8)49(9,45)46)22-20(30(31,32)33)16-37-25(38-22)41(27(44)48-29(4,5)6)19-12-10-18(11-13-19)24(42)34-7;2*1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;3-2(4,5)1(6)7/h13-19H,20H2,1-12H3;10-16H,17H2,1-9H3,(H,34,42);2*4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);(H,6,7)/i;7D3;1D3
• InChIKey: UFWAQWMGKQLUPZ-ZSPADLJSSA-N
• XLogP: 17.19
• TPSA: 693.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 34
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2662.65
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid (CID 164948169) is tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid is CN(C(=O)OC(C)(C)C)C(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.O=C(O)C(F)(F)F.[2H]C([2H])([2H])NC(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.[2H]C([2H])([2H])NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.

What is the InChIKey of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is UFWAQWMGKQLUPZ-ZSPADLJSSA-N. The full InChI is InChI=1S/C35H45F3N8O9S.C30H37F3N8O7S.2C20H21F3N8O3S.C2HF3O2/c1-32(2,3)53-29(48)43(10)27(47)21-13-15-22(16-14-21)46(31(50)55-34(7,8)9)28-41-19-23(35(36,37)38)25(42-28)45(30(49)54-33(4,5)6)20-24-26(40-18-17-39-24)44(11)56(12,51)52;1-28(2,3)47-26(43)40(17-21-23(36-15-14-35-21)39(8)49(9,45)46)22-20(30(31,32)33)16-37-25(38-22)41(27(44)48-29(4,5)6)19-12-10-18(11-13-19)24(42)34-7;2*1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;3-2(4,5)1(6)7/h13-19H,20H2,1-12H3;10-16H,17H2,1-9H3,(H,34,42);2*4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);(H,6,7)/i;7D3;1D3;;.

What are the key properties of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid?

tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 2662.65 g/mol, XLogP of 17.19, 34 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;tert-butyl N-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl]-N-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trideuteriomethylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamate;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 164948169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).