tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate

C83H95BClF4N19O17 — CID 167594188

About tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate

tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate (PubChem CID 167594188) has the molecular formula C83H95BClF4N19O17 and a molecular weight of 1753.05 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate
• PubChem CID: 167594188
• Molecular Formula: C83H95BClF4N19O17
• Molecular Weight: 1753.05 g/mol
• Exact Mass: 1751.69
• IUPAC Name: tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(Cl)nc1.COC(=O)c1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)cnn1C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ccc(NC(=O)C3(C#N)CC3)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1F
• InChI: InChI=1S/C23H20F2N6O3.C23H25F2N5O4.C16H20N4O4.C11H17BN2O4.C10H13ClN2O2/c1-13(16-7-14(24)9-28-21(16)25)34-20(32)8-19-17(11-29-31(19)2)18-4-3-15(10-27-18)30-22(33)23(12-26)5-6-23;1-13(16-8-14(24)10-27-21(16)25)33-20(31)9-19-17(12-28-30(19)5)18-7-6-15(11-26-18)29-22(32)34-23(2,3)4;1-16(2,3)24-15(22)19-10-6-7-12(17-8-10)11-9-18-20(4)13(11)14(21)23-5;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-10(2,3)15-9(14)13-7-4-5-8(11)12-6-7/h3-4,7,9-11,13H,5-6,8H2,1-2H3,(H,30,33);6-8,10-13H,9H2,1-5H3,(H,29,32);6-9H,1-5H3,(H,19,22);5H,6-7H2,1-4H3;4-6H,1-3H3,(H,13,14)/t2*13-;;;/m11.../s1
• InChIKey: IVHKAMFENMJYHE-DPFCLETOSA-N
• XLogP: 13.27
• TPSA: 440.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.05
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate?

The IUPAC name of tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate (CID 167594188) is tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate.

What is the SMILES notation for tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate?

The canonical SMILES for tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate is CC(C)(C)OC(=O)Nc1ccc(Cl)nc1.COC(=O)c1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)cnn1C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ccc(NC(=O)C3(C#N)CC3)cn2)cnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1F.

What is the InChIKey of tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate?

The InChIKey is IVHKAMFENMJYHE-DPFCLETOSA-N. The full InChI is InChI=1S/C23H20F2N6O3.C23H25F2N5O4.C16H20N4O4.C11H17BN2O4.C10H13ClN2O2/c1-13(16-7-14(24)9-28-21(16)25)34-20(32)8-19-17(11-29-31(19)2)18-4-3-15(10-27-18)30-22(33)23(12-26)5-6-23;1-13(16-8-14(24)10-27-21(16)25)33-20(31)9-19-17(12-28-30(19)5)18-7-6-15(11-26-18)29-22(32)34-23(2,3)4;1-16(2,3)24-15(22)19-10-6-7-12(17-8-10)11-9-18-20(4)13(11)14(21)23-5;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-10(2,3)15-9(14)13-7-4-5-8(11)12-6-7/h3-4,7,9-11,13H,5-6,8H2,1-2H3,(H,30,33);6-8,10-13H,9H2,1-5H3,(H,29,32);6-9H,1-5H3,(H,19,22);5H,6-7H2,1-4H3;4-6H,1-3H3,(H,13,14)/t2*13-;;;/m11.../s1.

What are the key properties of tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate?

tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate has a molecular weight of 1753.05 g/mol, XLogP of 13.27, 19 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(6-chloro-3-pyridinyl)carbamate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[4-[5-[(1-cyanocyclopropanecarbonyl)amino]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;methyl 1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167594188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).