ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H50FN3O3 — CID 153378057

About ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 153378057) has the molecular formula C31H50FN3O3 and a molecular weight of 531.76 g/mol. Its IUPAC name is ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 153378057
• Molecular Formula: C31H50FN3O3
• Molecular Weight: 531.76 g/mol
• Exact Mass: 531.38
• IUPAC Name: ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CC.CC.Cc1ncc(-c2ccc(F)nc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C27H38FN3O3.2C2H6/c1-17(2)33-25(32)24(34-26(4,5)6)22-18(3)29-16-20(19-9-10-21(28)30-15-19)23(22)31-13-11-27(7,8)12-14-31;2*1-2/h9-10,15-17,24H,11-14H2,1-8H3;2*1-2H3/t24-;;/m0../s1
• InChIKey: OFMCBYUSLHYZGO-ASMAMLKCSA-N
• XLogP: 8.08
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.76
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 153378057) is ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CC.CC.Cc1ncc(-c2ccc(F)nc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is OFMCBYUSLHYZGO-ASMAMLKCSA-N. The full InChI is InChI=1S/C27H38FN3O3.2C2H6/c1-17(2)33-25(32)24(34-26(4,5)6)22-18(3)29-16-20(19-9-10-21(28)30-15-19)23(22)31-13-11-27(7,8)12-14-31;2*1-2/h9-10,15-17,24H,11-14H2,1-8H3;2*1-2H3/t24-;;/m0../s1.

What are the key properties of ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 531.76 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(6-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 153378057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).