tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane

C93H110BrF6N21O13Si — CID 165043207

About tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane

tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane (PubChem CID 165043207) has the molecular formula C93H110BrF6N21O13Si and a molecular weight of 1952.01 g/mol. Its IUPAC name is tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane
• PubChem CID: 165043207
• Molecular Formula: C93H110BrF6N21O13Si
• Molecular Weight: 1952.01 g/mol
• Exact Mass: 1949.74
• IUPAC Name: tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane
• SMILES: CN(C(=O)OC(C)(C)C)c1c(C(N)=O)c(C#Cc2c(F)cc3c(ncn3C3CC3)c2F)nn1C1CN(C(=O)OC(C)(C)C)C1.C[Si](C)(C)C#Cc1c(F)cc2c(ncn2C2CC2)c1F.[C-]#[N+]c1c(Br)nn(C2CN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.[C-]#[N+]c1c(C#Cc2c(F)cc3c(ncn3C3CC3)c2F)nn(C2CN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35F2N7O5.C30H33F2N7O4.C18H26BrN5O4.C15H16F2N2Si/c1-29(2,3)43-27(41)36(7)26-22(25(33)40)20(35-39(26)17-13-37(14-17)28(42)44-30(4,5)6)11-10-18-19(31)12-21-24(23(18)32)34-15-38(21)16-8-9-16;1-29(2,3)42-27(40)36(8)26-24(33-7)21(35-39(26)18-14-37(15-18)28(41)43-30(4,5)6)12-11-19-20(31)13-22-25(23(19)32)34-16-38(22)17-9-10-17;1-17(2,3)27-15(25)22(8)14-12(20-7)13(19)21-24(14)11-9-23(10-11)16(26)28-18(4,5)6;1-20(2,3)7-6-11-12(16)8-13-15(14(11)17)18-9-19(13)10-4-5-10/h12,15-17H,8-9,13-14H2,1-7H3,(H2,33,40);13,16-18H,9-10,14-15H2,1-6,8H3;11H,9-10H2,1-6,8H3;8-10H,4-5H2,1-3H3
• InChIKey: OLYOFAHTROVHFU-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 335.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.01
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane?

The IUPAC name of tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane (CID 165043207) is tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane.

What is the SMILES notation for tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane?

The canonical SMILES for tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane is CN(C(=O)OC(C)(C)C)c1c(C(N)=O)c(C#Cc2c(F)cc3c(ncn3C3CC3)c2F)nn1C1CN(C(=O)OC(C)(C)C)C1.C[Si](C)(C)C#Cc1c(F)cc2c(ncn2C2CC2)c1F.[C-]#[N+]c1c(Br)nn(C2CN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.[C-]#[N+]c1c(C#Cc2c(F)cc3c(ncn3C3CC3)c2F)nn(C2CN(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane?

The InChIKey is OLYOFAHTROVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O5.C30H33F2N7O4.C18H26BrN5O4.C15H16F2N2Si/c1-29(2,3)43-27(41)36(7)26-22(25(33)40)20(35-39(26)17-13-37(14-17)28(42)44-30(4,5)6)11-10-18-19(31)12-21-24(23(18)32)34-15-38(21)16-8-9-16;1-29(2,3)42-27(40)36(8)26-24(33-7)21(35-39(26)18-14-37(15-18)28(41)43-30(4,5)6)12-11-19-20(31)13-22-25(23(19)32)34-16-38(22)17-9-10-17;1-17(2,3)27-15(25)22(8)14-12(20-7)13(19)21-24(14)11-9-23(10-11)16(26)28-18(4,5)6;1-20(2,3)7-6-11-12(16)8-13-15(14(11)17)18-9-19(13)10-4-5-10/h12,15-17H,8-9,13-14H2,1-7H3,(H2,33,40);13,16-18H,9-10,14-15H2,1-6,8H3;11H,9-10H2,1-6,8H3;8-10H,4-5H2,1-3H3.

What are the key properties of tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane?

tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane has a molecular weight of 1952.01 g/mol, XLogP of 18.71, 10 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-bromo-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[4-carbamoyl-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 3-[3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]azetidine-1-carboxylate;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane is sourced from PubChem (CID 165043207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).