4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C80H86BrF9N12O6S3 — CID 159124361

About 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 159124361) has the molecular formula C80H86BrF9N12O6S3 and a molecular weight of 1658.73 g/mol. Its IUPAC name is 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 159124361
• Molecular Formula: C80H86BrF9N12O6S3
• Molecular Weight: 1658.73 g/mol
• Exact Mass: 1656.50
• IUPAC Name: 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• SMILES: CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc2c1CC(F)(F)C2.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc3c2CC(F)(F)C3)C(C)C1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCNC(C)C1.FC1(F)Cc2cccc(CBr)c2C1
• InChI: InChI=1S/C27H29F3N4O2S.C26H27F3N4O2S.C17H21FN4O2S.C10H9BrF2/c1-17-12-26(24(35)36-2,15-22-21(28)6-7-23(32-22)33-25-31-9-11-37-25)8-10-34(17)16-19-5-3-4-18-13-27(29,30)14-20(18)19;1-16-11-25(23(34)35,14-21-20(27)5-6-22(31-21)32-24-30-8-10-36-24)7-9-33(16)15-18-4-2-3-17-12-26(28,29)13-19(17)18;1-11-9-17(5-6-19-11,15(23)24-2)10-13-12(18)3-4-14(21-13)22-16-20-7-8-25-16;11-6-8-3-1-2-7-4-10(12,13)5-9(7)8/h3-7,9,11,17H,8,10,12-16H2,1-2H3,(H,31,32,33);2-6,8,10,16H,7,9,11-15H2,1H3,(H,34,35)(H,30,31,32);3-4,7-8,11,19H,5-6,9-10H2,1-2H3,(H,20,21,22);1-3H,4-6H2
• InChIKey: KGCFIBPSVFVPED-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 221.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.73
LogP ≤ 5	17.20
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 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 159124361) is 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc2c1CC(F)(F)C2.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc3c2CC(F)(F)C3)C(C)C1.COC(=O)C1(Cc2nc(Nc3nccs3)ccc2F)CCNC(C)C1.FC1(F)Cc2cccc(CBr)c2C1.

What is the InChIKey of 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is KGCFIBPSVFVPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2S.C26H27F3N4O2S.C17H21FN4O2S.C10H9BrF2/c1-17-12-26(24(35)36-2,15-22-21(28)6-7-23(32-22)33-25-31-9-11-37-25)8-10-34(17)16-19-5-3-4-18-13-27(29,30)14-20(18)19;1-16-11-25(23(34)35,14-21-20(27)5-6-22(31-21)32-24-30-8-10-36-24)7-9-33(16)15-18-4-2-3-17-12-26(28,29)13-19(17)18;1-11-9-17(5-6-19-11,15(23)24-2)10-13-12(18)3-4-14(21-13)22-16-20-7-8-25-16;11-6-8-3-1-2-7-4-10(12,13)5-9(7)8/h3-7,9,11,17H,8,10,12-16H2,1-2H3,(H,31,32,33);2-6,8,10,16H,7,9,11-15H2,1H3,(H,34,35)(H,30,31,32);3-4,7-8,11,19H,5-6,9-10H2,1-2H3,(H,20,21,22);1-3H,4-6H2.

What are the key properties of 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 1658.73 g/mol, XLogP of 17.20, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-2,2-difluoro-1,3-dihydroindene;1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid;methyl 1-[(2,2-difluoro-1,3-dihydroinden-4-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate;methyl 4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 159124361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).