[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane

C48H52Cl2FN5O2 — CID 159772896

About [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane

[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane (PubChem CID 159772896) has the molecular formula C48H52Cl2FN5O2 and a molecular weight of 820.88 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane.

Molecular Properties

• Compound Name: [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane
• PubChem CID: 159772896
• Molecular Formula: C48H52Cl2FN5O2
• Molecular Weight: 820.88 g/mol
• Exact Mass: 819.35
• IUPAC Name: [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane
• SMILES: C.CC1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)CC1F.Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)O)c3)c2)c(Cl)c1
• InChI: InChI=1S/C27H29ClFN3O.C20H19ClN2O.CH4/c1-17-8-10-32(16-24(17)29)26(33)19-5-6-22(23(28)12-19)21-11-20(14-30-15-21)18-7-9-31-25(13-18)27(2,3)4;1-13-4-5-17(18(21)8-13)16-9-15(11-22-12-16)14-6-7-23-19(10-14)20(2,3)24;/h5-7,9,11-15,17,24H,8,10,16H2,1-4H3;4-12,24H,1-3H3;1H4
• InChIKey: NGISTPUFHJIOLM-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 92.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.88
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane?

The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane (CID 159772896) is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane.

What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane?

The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane is C.CC1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)CC1F.Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)O)c3)c2)c(Cl)c1.

What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane?

The InChIKey is NGISTPUFHJIOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O.C20H19ClN2O.CH4/c1-17-8-10-32(16-24(17)29)26(33)19-5-6-22(23(28)12-19)21-11-20(14-30-15-21)18-7-9-31-25(13-18)27(2,3)4;1-13-4-5-17(18(21)8-13)16-9-15(11-22-12-16)14-6-7-23-19(10-14)20(2,3)24;/h5-7,9,11-15,17,24H,8,10,16H2,1-4H3;4-12,24H,1-3H3;1H4.

What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane?

[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane has a molecular weight of 820.88 g/mol, XLogP of 12.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(3-fluoro-4-methylpiperidin-1-yl)methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol;methane is sourced from PubChem (CID 159772896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).