3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C27H27FN4O6S — CID 23988359

About 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23988359) has the molecular formula C27H27FN4O6S and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23988359
• Molecular Formula: C27H27FN4O6S
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.16
• IUPAC Name: 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)c3ccncc3)CCCN2S(=O)(=O)c2ccc(F)cc2)c1
• InChI: InChI=1S/C27H27FN4O6S/c1-18-4-2-5-20(16-18)23(17-24(33)34)30-25(35)26-31(27(36)19-10-12-29-13-11-19)14-3-15-32(26)39(37,38)22-8-6-21(28)7-9-22/h2,4-13,16,23,26H,3,14-15,17H2,1H3,(H,30,35)(H,33,34)
• InChIKey: KUPAOJBYPHPUAE-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23988359) is 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)c3ccncc3)CCCN2S(=O)(=O)c2ccc(F)cc2)c1.

What is the InChIKey of 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is KUPAOJBYPHPUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6S/c1-18-4-2-5-20(16-18)23(17-24(33)34)30-25(35)26-31(27(36)19-10-12-29-13-11-19)14-3-15-32(26)39(37,38)22-8-6-21(28)7-9-22/h2,4-13,16,23,26H,3,14-15,17H2,1H3,(H,30,35)(H,33,34).

What are the key properties of 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 554.60 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23988359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).