sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate

C27H32FN4NaO5 — CID 142684773

About sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 142684773) has the molecular formula C27H32FN4NaO5 and a molecular weight of 534.56 g/mol. Its IUPAC name is sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 142684773
• Molecular Formula: C27H32FN4NaO5
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.23
• IUPAC Name: sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1c(C(=O)NCCc2ccncc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
• InChI: InChI=1S/C27H33FN4O5.Na/c1-17(2)25-24(27(37)30-13-9-18-7-11-29-12-8-18)31-26(19-3-5-20(28)6-4-19)32(25)14-10-21(33)15-22(34)16-23(35)36;/h3-8,11-12,17,21-22,33-34H,9-10,13-16H2,1-2H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1
• InChIKey: BTPLIDNJWDGJHR-HLUKFBSCSA-M
• XLogP: -1.17
• TPSA: 140.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate (CID 142684773) is sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)NCCc2ccncc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].

What is the InChIKey of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is BTPLIDNJWDGJHR-HLUKFBSCSA-M. The full InChI is InChI=1S/C27H33FN4O5.Na/c1-17(2)25-24(27(37)30-13-9-18-7-11-29-12-8-18)31-26(19-3-5-20(28)6-4-19)32(25)14-10-21(33)15-22(34)16-23(35)36;/h3-8,11-12,17,21-22,33-34H,9-10,13-16H2,1-2H3,(H,30,37)(H,35,36);/q;+1/p-1/t21-,22-;/m1./s1.

What are the key properties of sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate?

sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 534.56 g/mol, XLogP of -1.17, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 142684773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).