1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C74H80BrCl3F6N12O6S3 — CID 158126663

About 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 158126663) has the molecular formula C74H80BrCl3F6N12O6S3 and a molecular weight of 1636.02 g/mol. Its IUPAC name is 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 158126663
• Molecular Formula: C74H80BrCl3F6N12O6S3
• Molecular Weight: 1636.02 g/mol
• Exact Mass: 1632.40
• IUPAC Name: 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• SMILES: COC(=O)C1(Cc2nc(Nc3nc(C)cs3)ccc2F)CCNC(C)C1.[2H]C([2H])(Br)c1cccc(Cl)c1F.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(Nc3nc(C)cs3)ccc2F)(C(=O)O)CC1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(Nc3nc(C)cs3)ccc2F)(C(=O)OC)CC1C
• InChI: InChI=1S/C25H27ClF2N4O2S.C24H25ClF2N4O2S.C18H23FN4O2S.C7H5BrClF/c1-15-14-35-24(29-15)31-21-8-7-19(27)20(30-21)12-25(23(33)34-3)9-10-32(16(2)11-25)13-17-5-4-6-18(26)22(17)28;1-14-13-34-23(28-14)30-20-7-6-18(26)19(29-20)11-24(22(32)33)8-9-31(15(2)10-24)12-16-4-3-5-17(25)21(16)27;1-11-8-18(6-7-20-11,16(24)25-3)9-14-13(19)4-5-15(22-14)23-17-21-12(2)10-26-17;8-4-5-2-1-3-6(9)7(5)10/h4-8,14,16H,9-13H2,1-3H3,(H,29,30,31);3-7,13,15H,8-12H2,1-2H3,(H,32,33)(H,28,29,30);4-5,10-11,20H,6-9H2,1-3H3,(H,21,22,23);1-3H,4H2/i13D2;12D2;;4D2
• InChIKey: FSGKGIGSPOUMTG-IDVWKPPOSA-N
• XLogP: 18.30
• TPSA: 221.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.02
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 158126663) is 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is COC(=O)C1(Cc2nc(Nc3nc(C)cs3)ccc2F)CCNC(C)C1.[2H]C([2H])(Br)c1cccc(Cl)c1F.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(Nc3nc(C)cs3)ccc2F)(C(=O)O)CC1C.[2H]C([2H])(c1cccc(Cl)c1F)N1CCC(Cc2nc(Nc3nc(C)cs3)ccc2F)(C(=O)OC)CC1C.

What is the InChIKey of 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is FSGKGIGSPOUMTG-IDVWKPPOSA-N. The full InChI is InChI=1S/C25H27ClF2N4O2S.C24H25ClF2N4O2S.C18H23FN4O2S.C7H5BrClF/c1-15-14-35-24(29-15)31-21-8-7-19(27)20(30-21)12-25(23(33)34-3)9-10-32(16(2)11-25)13-17-5-4-6-18(26)22(17)28;1-14-13-34-23(28-14)30-20-7-6-18(26)19(29-20)11-24(22(32)33)8-9-31(15(2)10-24)12-16-4-3-5-17(25)21(16)27;1-11-8-18(6-7-20-11,16(24)25-3)9-14-13(19)4-5-15(22-14)23-17-21-12(2)10-26-17;8-4-5-2-1-3-6(9)7(5)10/h4-8,14,16H,9-13H2,1-3H3,(H,29,30,31);3-7,13,15H,8-12H2,1-2H3,(H,32,33)(H,28,29,30);4-5,10-11,20H,6-9H2,1-3H3,(H,21,22,23);1-3H,4H2/i13D2;12D2;;4D2.

What are the key properties of 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 1636.02 g/mol, XLogP of 18.30, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[bromo(dideuterio)methyl]-3-chloro-2-fluorobenzene;1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(3-chloro-2-fluorophenyl)-dideuteriomethyl]-4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-[(4-methyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 158126663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).