2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid

C26H33FN2O5 — CID 67942770

About 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid

2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid (PubChem CID 67942770) has the molecular formula C26H33FN2O5 and a molecular weight of 472.56 g/mol. Its IUPAC name is 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid.

Molecular Properties

• Compound Name: 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid
• PubChem CID: 67942770
• Molecular Formula: C26H33FN2O5
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.24
• IUPAC Name: 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid
• SMILES: C=CC(O)CC(=O)C(C)(C(=O)O)c1c(C(C)C)nc(N(C)C)c(COC)c1-c1ccc(F)cc1
• InChI: InChI=1S/C26H33FN2O5/c1-8-18(30)13-20(31)26(4,25(32)33)22-21(16-9-11-17(27)12-10-16)19(14-34-7)24(29(5)6)28-23(22)15(2)3/h8-12,15,18,30H,1,13-14H2,2-7H3,(H,32,33)
• InChIKey: XDQTXHIJNPDSRG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid?

The IUPAC name of 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid (CID 67942770) is 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid.

What is the SMILES notation for 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid?

The canonical SMILES for 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid is C=CC(O)CC(=O)C(C)(C(=O)O)c1c(C(C)C)nc(N(C)C)c(COC)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid?

The InChIKey is XDQTXHIJNPDSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O5/c1-8-18(30)13-20(31)26(4,25(32)33)22-21(16-9-11-17(27)12-10-16)19(14-34-7)24(29(5)6)28-23(22)15(2)3/h8-12,15,18,30H,1,13-14H2,2-7H3,(H,32,33).

What are the key properties of 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid?

2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid has a molecular weight of 472.56 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid is sourced from PubChem (CID 67942770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).