3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

C28H27BrFN5O5 — CID 23884670

About 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid

3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (PubChem CID 23884670) has the molecular formula C28H27BrFN5O5 and a molecular weight of 612.46 g/mol. Its IUPAC name is 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 23884670
• Molecular Formula: C28H27BrFN5O5
• Molecular Weight: 612.46 g/mol
• Exact Mass: 611.12
• IUPAC Name: 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)Nc3cccc(F)c3)CCCN2C(=O)c2cncc(Br)c2)c1
• InChI: InChI=1S/C28H27BrFN5O5/c1-17-5-2-6-18(11-17)23(14-24(36)37)33-25(38)26-34(27(39)19-12-20(29)16-31-15-19)9-4-10-35(26)28(40)32-22-8-3-7-21(30)13-22/h2-3,5-8,11-13,15-16,23,26H,4,9-10,14H2,1H3,(H,32,40)(H,33,38)(H,36,37)
• InChIKey: BXZHGQAESODONF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid (CID 23884670) is 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(CC(=O)O)NC(=O)C2N(C(=O)Nc3cccc(F)c3)CCCN2C(=O)c2cncc(Br)c2)c1.

What is the InChIKey of 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is BXZHGQAESODONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrFN5O5/c1-17-5-2-6-18(11-17)23(14-24(36)37)33-25(38)26-34(27(39)19-12-20(29)16-31-15-19)9-4-10-35(26)28(40)32-22-8-3-7-21(30)13-22/h2-3,5-8,11-13,15-16,23,26H,4,9-10,14H2,1H3,(H,32,40)(H,33,38)(H,36,37).

What are the key properties of 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid?

3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 612.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(5-bromopyridine-3-carbonyl)-3-[(3-fluorophenyl)carbamoyl]-1,3-diazinane-2-carbonyl]amino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 23884670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).