2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid

C123H127Cl5F11N23O11S5 — CID 167573928

About 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid

2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid (PubChem CID 167573928) has the molecular formula C123H127Cl5F11N23O11S5 and a molecular weight of 2650.10 g/mol. Its IUPAC name is 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid
• PubChem CID: 167573928
• Molecular Formula: C123H127Cl5F11N23O11S5
• Molecular Weight: 2650.10 g/mol
• Exact Mass: 2645.70
• IUPAC Name: 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid
• SMILES: CCOCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CN(C)CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.O=C(O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc(Cl)c2F)C(CF)C1.O=C(O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc(Cl)c2F)C(CN2CCC2)C1.[C-]#[N+]CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F
• InChI: InChI=1S/C26H28ClF2N5O2S.C25H28ClF2N5O2S.C25H27ClF2N4O3S.C24H22ClF2N5O2S.C23H22ClF3N4O2S/c27-19-4-1-3-17(23(19)29)15-34-11-7-26(24(35)36,13-18(34)16-33-9-2-10-33)14-21-20(28)5-6-22(31-21)32-25-30-8-12-37-25;1-32(2)15-17-12-25(23(34)35,8-10-33(17)14-16-4-3-5-18(26)22(16)28)13-20-19(27)6-7-21(30-20)31-24-29-9-11-36-24;1-2-35-15-17-12-25(23(33)34,8-10-32(17)14-16-4-3-5-18(26)22(16)28)13-20-19(27)6-7-21(30-20)31-24-29-9-11-36-24;1-28-13-16-11-24(22(33)34,7-9-32(16)14-15-3-2-4-17(25)21(15)27)12-19-18(26)5-6-20(30-19)31-23-29-8-10-35-23;24-16-3-1-2-14(20(16)27)13-31-8-6-23(21(32)33,10-15(31)12-25)11-18-17(26)4-5-19(29-18)30-22-28-7-9-34-22/h1,3-6,8,12,18H,2,7,9-11,13-16H2,(H,35,36)(H,30,31,32);3-7,9,11,17H,8,10,12-15H2,1-2H3,(H,34,35)(H,29,30,31);3-7,9,11,17H,2,8,10,12-15H2,1H3,(H,33,34)(H,29,30,31);2-6,8,10,16H,7,9,11-14H2,(H,33,34)(H,29,30,31);1-5,7,9,15H,6,8,10-13H2,(H,32,33)(H,28,29,30)
• InChIKey: GGTQHGLPXDEVIT-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 411.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 44
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2650.10
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid?

The IUPAC name of 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid (CID 167573928) is 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid.

What is the SMILES notation for 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid?

The canonical SMILES for 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid is CCOCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.CN(C)CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.O=C(O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc(Cl)c2F)C(CF)C1.O=C(O)C1(Cc2nc(Nc3nccs3)ccc2F)CCN(Cc2cccc(Cl)c2F)C(CN2CCC2)C1.[C-]#[N+]CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1Cc1cccc(Cl)c1F.

What is the InChIKey of 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid?

The InChIKey is GGTQHGLPXDEVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O2S.C25H28ClF2N5O2S.C25H27ClF2N4O3S.C24H22ClF2N5O2S.C23H22ClF3N4O2S/c27-19-4-1-3-17(23(19)29)15-34-11-7-26(24(35)36,13-18(34)16-33-9-2-10-33)14-21-20(28)5-6-22(31-21)32-25-30-8-12-37-25;1-32(2)15-17-12-25(23(34)35,8-10-33(17)14-16-4-3-5-18(26)22(16)28)13-20-19(27)6-7-21(30-20)31-24-29-9-11-36-24;1-2-35-15-17-12-25(23(33)34,8-10-32(17)14-16-4-3-5-18(26)22(16)28)13-20-19(27)6-7-21(30-20)31-24-29-9-11-36-24;1-28-13-16-11-24(22(33)34,7-9-32(16)14-15-3-2-4-17(25)21(15)27)12-19-18(26)5-6-20(30-19)31-23-29-8-10-35-23;24-16-3-1-2-14(20(16)27)13-31-8-6-23(21(32)33,10-15(31)12-25)11-18-17(26)4-5-19(29-18)30-22-28-7-9-34-22/h1,3-6,8,12,18H,2,7,9-11,13-16H2,(H,35,36)(H,30,31,32);3-7,9,11,17H,8,10,12-15H2,1-2H3,(H,34,35)(H,29,30,31);3-7,9,11,17H,2,8,10,12-15H2,1H3,(H,33,34)(H,29,30,31);2-6,8,10,16H,7,9,11-14H2,(H,33,34)(H,29,30,31);1-5,7,9,15H,6,8,10-13H2,(H,32,33)(H,28,29,30).

What are the key properties of 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid?

2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid has a molecular weight of 2650.10 g/mol, XLogP of 26.65, 44 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-ylmethyl)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-[(dimethylamino)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(ethoxymethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-2-(fluoromethyl)-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]piperidine-4-carboxylic acid;1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-(isocyanomethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 167573928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).