lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate

C98H107BCl5F2LiN10O15 — CID 157194846

About lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate

lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate (PubChem CID 157194846) has the molecular formula C98H107BCl5F2LiN10O15 and a molecular weight of 1898.00 g/mol. Its IUPAC name is lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate
• PubChem CID: 157194846
• Molecular Formula: C98H107BCl5F2LiN10O15
• Molecular Weight: 1898.00 g/mol
• Exact Mass: 1894.66
• IUPAC Name: lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate
• SMILES: CC(C)(C)c1cc(-c2cncc(Cl)c2F)ccn1.COC(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2F)c(Cl)c1.COC(=O)c1ccc(B(O)O)c(Cl)c1.COc1c(-c2ccnc(C(C)(C)C)c2)cncc1-c1ccc(C(=O)N2CCC(O)CC2)cc1Cl.COc1c(-c2ccnc(C(C)(C)C)c2)cncc1-c1ccc(C(=O)O)cc1Cl.O.OC1CCNCC1.[Li+].[OH-]
• InChI: InChI=1S/C27H30ClN3O3.C22H20ClFN2O2.C22H21ClN2O3.C14H14ClFN2.C8H8BClO4.C5H11NO.Li.2H2O/c1-27(2,3)24-14-17(7-10-30-24)21-15-29-16-22(25(21)34-4)20-6-5-18(13-23(20)28)26(33)31-11-8-19(32)9-12-31;1-22(2,3)19-10-13(7-8-26-19)16-11-25-12-17(20(16)24)15-6-5-14(9-18(15)23)21(27)28-4;1-22(2,3)19-10-13(7-8-25-19)16-11-24-12-17(20(16)28-4)15-6-5-14(21(26)27)9-18(15)23;1-14(2,3)12-6-9(4-5-18-12)10-7-17-8-11(15)13(10)16;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;7-5-1-3-6-4-2-5;;;/h5-7,10,13-16,19,32H,8-9,11-12H2,1-4H3;5-12H,1-4H3;5-12H,1-4H3,(H,26,27);4-8H,1-3H3;2-4,12-13H,1H3;5-7H,1-4H2;;2*1H2/q;;;;;;+1;;/p-1
• InChIKey: MLXLHVQQRXKGKI-UHFFFAOYSA-M
• XLogP: 16.30
• TPSA: 386.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1898.00
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate?

The IUPAC name of lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate (CID 157194846) is lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate.

What is the SMILES notation for lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate?

The canonical SMILES for lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate is CC(C)(C)c1cc(-c2cncc(Cl)c2F)ccn1.COC(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2F)c(Cl)c1.COC(=O)c1ccc(B(O)O)c(Cl)c1.COc1c(-c2ccnc(C(C)(C)C)c2)cncc1-c1ccc(C(=O)N2CCC(O)CC2)cc1Cl.COc1c(-c2ccnc(C(C)(C)C)c2)cncc1-c1ccc(C(=O)O)cc1Cl.O.OC1CCNCC1.[Li+].[OH-].

What is the InChIKey of lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate?

The InChIKey is MLXLHVQQRXKGKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30ClN3O3.C22H20ClFN2O2.C22H21ClN2O3.C14H14ClFN2.C8H8BClO4.C5H11NO.Li.2H2O/c1-27(2,3)24-14-17(7-10-30-24)21-15-29-16-22(25(21)34-4)20-6-5-18(13-23(20)28)26(33)31-11-8-19(32)9-12-31;1-22(2,3)19-10-13(7-8-26-19)16-11-25-12-17(20(16)24)15-6-5-14(9-18(15)23)21(27)28-4;1-22(2,3)19-10-13(7-8-25-19)16-11-24-12-17(20(16)28-4)15-6-5-14(21(26)27)9-18(15)23;1-14(2,3)12-6-9(4-5-18-12)10-7-17-8-11(15)13(10)16;1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;7-5-1-3-6-4-2-5;;;/h5-7,10,13-16,19,32H,8-9,11-12H2,1-4H3;5-12H,1-4H3;5-12H,1-4H3,(H,26,27);4-8H,1-3H3;2-4,12-13H,1H3;5-7H,1-4H2;;2*1H2/q;;;;;;+1;;/p-1.

What are the key properties of lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate?

lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate has a molecular weight of 1898.00 g/mol, XLogP of 16.30, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-(2-tert-butyl-4-pyridinyl)-5-chloro-4-fluoropyridine;4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorobenzoic acid;[4-[5-(2-tert-butyl-4-pyridinyl)-4-methoxy-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone;(2-chloro-4-methoxycarbonylphenyl)boronic acid;methyl 4-[5-(2-tert-butyl-4-pyridinyl)-4-fluoro-3-pyridinyl]-3-chlorobenzoate;piperidin-4-ol;hydroxide;hydrate is sourced from PubChem (CID 157194846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).