1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C106H123Br3Cl4F8N16O12 — CID 158626707

About 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 158626707) has the molecular formula C106H123Br3Cl4F8N16O12 and a molecular weight of 2354.81 g/mol. Its IUPAC name is 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 158626707
• Molecular Formula: C106H123Br3Cl4F8N16O12
• Molecular Weight: 2354.81 g/mol
• Exact Mass: 2348.62
• IUPAC Name: 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• SMILES: COC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C)C1.Cc1cc(N)nn1C(=O)OC(C)(C)C.[2H]C([2H])(Br)c1cccc(Cl)c1F.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(Br)ccc2F)(C(=O)OC)CC1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(NC3=NCC(C)=C3)ccc2F)(C(=O)O)CC1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)ccc2F)(C(=O)OC)CC1C
• InChI: InChI=1S/C30H36ClF2N5O4.C25H27ClF2N4O2.C21H22BrClF2N2O2.C14H18BrFN2O2.C9H15N3O2.C7H5BrClF/c1-18-14-25(36-38(18)28(40)42-29(3,4)5)35-24-11-10-22(32)23(34-24)16-30(27(39)41-6)12-13-37(19(2)15-30)17-20-8-7-9-21(31)26(20)33;1-15-10-22(29-13-15)31-21-7-6-19(27)20(30-21)12-25(24(33)34)8-9-32(16(2)11-25)14-17-4-3-5-18(26)23(17)28;1-13-10-21(20(28)29-2,11-17-16(24)6-7-18(22)26-17)8-9-27(13)12-14-4-3-5-15(23)19(14)25;1-9-7-14(5-6-17-9,13(19)20-2)8-11-10(16)3-4-12(15)18-11;1-6-5-7(10)11-12(6)8(13)14-9(2,3)4;8-4-5-2-1-3-6(9)7(5)10/h7-11,14,19H,12-13,15-17H2,1-6H3,(H,34,35,36);3-7,10,16H,8-9,11-14H2,1-2H3,(H,33,34)(H,29,30,31);3-7,13H,8-12H2,1-2H3;3-4,9,17H,5-8H2,1-2H3;5H,1-4H3,(H2,10,11);1-3H,4H2/i17D2;14D2;12D2;;;4D2
• InChIKey: HYRJRWPLEANLDA-XSDBOXHFSA-N
• XLogP: 24.06
• TPSA: 340.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2354.81
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 158626707) is 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1(Cc2nc(Br)ccc2F)CCNC(C)C1.Cc1cc(N)nn1C(=O)OC(C)(C)C.[2H]C([2H])(Br)c1cccc(Cl)c1F.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(Br)ccc2F)(C(=O)OC)CC1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(NC3=NCC(C)=C3)ccc2F)(C(=O)O)CC1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)ccc2F)(C(=O)OC)CC1C.

What is the InChIKey of 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is HYRJRWPLEANLDA-XSDBOXHFSA-N. The full InChI is InChI=1S/C30H36ClF2N5O4.C25H27ClF2N4O2.C21H22BrClF2N2O2.C14H18BrFN2O2.C9H15N3O2.C7H5BrClF/c1-18-14-25(36-38(18)28(40)42-29(3,4)5)35-24-11-10-22(32)23(34-24)16-30(27(39)41-6)12-13-37(19(2)15-30)17-20-8-7-9-21(31)26(20)33;1-15-10-22(29-13-15)31-21-7-6-19(27)20(30-21)12-25(24(33)34)8-9-32(16(2)11-25)14-17-4-3-5-18(26)23(17)28;1-13-10-21(20(28)29-2,11-17-16(24)6-7-18(22)26-17)8-9-27(13)12-14-4-3-5-15(23)19(14)25;1-9-7-14(5-6-17-9,13(19)20-2)8-11-10(16)3-4-12(15)18-11;1-6-5-7(10)11-12(6)8(13)14-9(2,3)4;8-4-5-2-1-3-6(9)7(5)10/h7-11,14,19H,12-13,15-17H2,1-6H3,(H,34,35,36);3-7,10,16H,8-9,11-14H2,1-2H3,(H,33,34)(H,29,30,31);3-7,13H,8-12H2,1-2H3;3-4,9,17H,5-8H2,1-2H3;5H,1-4H3,(H2,10,11);1-3H,4H2/i17D2;14D2;12D2;;;4D2.

What are the key properties of 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 2354.81 g/mol, XLogP of 24.06, 22 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-2-methylpiperidine-4-carboxylate;methyl 4-[(6-bromo-3-fluoro-2-pyridinyl)methyl]-2-methylpiperidine-4-carboxylate;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 158626707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).