sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol

C71H95Br2FN9NaO10S — CID 159811887

About sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol

sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol (PubChem CID 159811887) has the molecular formula C71H95Br2FN9NaO10S and a molecular weight of 1468.46 g/mol. Its IUPAC name is sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol
• PubChem CID: 159811887
• Molecular Formula: C71H95Br2FN9NaO10S
• Molecular Weight: 1468.46 g/mol
• Exact Mass: 1465.52
• IUPAC Name: sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol
• SMILES: CC1CCC(O)CC1.CC1CCC(Oc2cc(Br)ccn2)CC1.COc1ccnc(OC2CCC(C)CC2)c1.COc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccsc3-c3ncccn3)C2)c1.COc1ccnc(O[C@@H]2CC[C@@H](C)NC2)c1.C[O-].Fc1cc(Br)ccn1.[Na+]
• InChI: InChI=1S/C21H22N4O3S.C13H19NO2.C12H16BrNO.C12H18N2O2.C7H14O.C5H3BrFN.CH3O.Na/c1-14-4-5-16(28-18-12-15(27-2)6-10-22-18)13-25(14)21(26)17-7-11-29-19(17)20-23-8-3-9-24-20;1-10-3-5-11(6-4-10)16-13-9-12(15-2)7-8-14-13;1-9-2-4-11(5-3-9)15-12-8-10(13)6-7-14-12;1-9-3-4-11(8-14-9)16-12-7-10(15-2)5-6-13-12;1-6-2-4-7(8)5-3-6;6-4-1-2-8-5(7)3-4;1-2;/h3,6-12,14,16H,4-5,13H2,1-2H3;7-11H,3-6H2,1-2H3;6-9,11H,2-5H2,1H3;5-7,9,11,14H,3-4,8H2,1-2H3;6-8H,2-5H2,1H3;1-3H;1H3;/q;;;;;;-1;+1/t14-,16-;;;9-,11-;;;;/m1..1..../s1
• InChIKey: NLDBPRGKDFQTEM-LJLGPGPLSA-N
• XLogP: 11.66
• TPSA: 230.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.46
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol?

The IUPAC name of sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol (CID 159811887) is sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol.

What is the SMILES notation for sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol?

The canonical SMILES for sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol is CC1CCC(O)CC1.CC1CCC(Oc2cc(Br)ccn2)CC1.COc1ccnc(OC2CCC(C)CC2)c1.COc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccsc3-c3ncccn3)C2)c1.COc1ccnc(O[C@@H]2CC[C@@H](C)NC2)c1.C[O-].Fc1cc(Br)ccn1.[Na+].

What is the InChIKey of sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol?

The InChIKey is NLDBPRGKDFQTEM-LJLGPGPLSA-N. The full InChI is InChI=1S/C21H22N4O3S.C13H19NO2.C12H16BrNO.C12H18N2O2.C7H14O.C5H3BrFN.CH3O.Na/c1-14-4-5-16(28-18-12-15(27-2)6-10-22-18)13-25(14)21(26)17-7-11-29-19(17)20-23-8-3-9-24-20;1-10-3-5-11(6-4-10)16-13-9-12(15-2)7-8-14-13;1-9-2-4-11(5-3-9)15-12-8-10(13)6-7-14-12;1-9-3-4-11(8-14-9)16-12-7-10(15-2)5-6-13-12;1-6-2-4-7(8)5-3-6;6-4-1-2-8-5(7)3-4;1-2;/h3,6-12,14,16H,4-5,13H2,1-2H3;7-11H,3-6H2,1-2H3;6-9,11H,2-5H2,1H3;5-7,9,11,14H,3-4,8H2,1-2H3;6-8H,2-5H2,1H3;1-3H;1H3;/q;;;;;;-1;+1/t14-,16-;;;9-,11-;;;;/m1..1..../s1.

What are the key properties of sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol?

sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol has a molecular weight of 1468.46 g/mol, XLogP of 11.66, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-bromo-2-fluoropyridine;4-bromo-2-(4-methylcyclohexyl)oxypyridine;methanolate;4-methoxy-2-(4-methylcyclohexyl)oxypyridine;4-methoxy-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine;[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylthiophen-3-yl)methanone;4-methylcyclohexan-1-ol is sourced from PubChem (CID 159811887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).