5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride

C22H24ClF3N4O4 — CID 44571950

About 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 44571950) has the molecular formula C22H24ClF3N4O4 and a molecular weight of 500.91 g/mol. Its IUPAC name is 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 44571950
• Molecular Formula: C22H24ClF3N4O4
• Molecular Weight: 500.91 g/mol
• Exact Mass: 500.14
• IUPAC Name: 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride
• SMILES: Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cncc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H23F3N4O4.ClH/c23-17-10-19(25)18(24)8-13(17)7-16(26)9-20(30)28-2-1-3-29(5-4-28)21(31)14-6-15(22(32)33)12-27-11-14;/h6,8,10-12,16H,1-5,7,9,26H2,(H,32,33);1H/t16-;/m1./s1
• InChIKey: MNUKWALOSWLURG-PKLMIRHRSA-N
• XLogP: 2.25
• TPSA: 116.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.91
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride (CID 44571950) is 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCCN(C(=O)c2cncc(C(=O)O)c2)CC1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride?

The InChIKey is MNUKWALOSWLURG-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H23F3N4O4.ClH/c23-17-10-19(25)18(24)8-13(17)7-16(26)9-20(30)28-2-1-3-29(5-4-28)21(31)14-6-15(22(32)33)12-27-11-14;/h6,8,10-12,16H,1-5,7,9,26H2,(H,32,33);1H/t16-;/m1./s1.

What are the key properties of 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride?

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 500.91 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepane-1-carbonyl]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 44571950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).