(3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C21H25ClF3N5O4S — CID 25177448

About (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 25177448) has the molecular formula C21H25ClF3N5O4S and a molecular weight of 535.98 g/mol. Its IUPAC name is (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• PubChem CID: 25177448
• Molecular Formula: C21H25ClF3N5O4S
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.13
• IUPAC Name: (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• SMILES: CS(=O)(=O)N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)N(C(=O)c2cccnc2)CC1.Cl
• InChI: InChI=1S/C21H24F3N5O4S.ClH/c1-34(32,33)27-5-7-28(29(8-6-27)21(31)14-3-2-4-26-13-14)20(30)11-16(25)9-15-10-18(23)19(24)12-17(15)22;/h2-4,10,12-13,16H,5-9,11,25H2,1H3;1H/t16-;/m1./s1
• InChIKey: ADFQLJCQEDASHY-PKLMIRHRSA-N
• XLogP: 1.34
• TPSA: 116.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The IUPAC name of (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 25177448) is (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

What is the SMILES notation for (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The canonical SMILES for (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is CS(=O)(=O)N1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)N(C(=O)c2cccnc2)CC1.Cl.

What is the InChIKey of (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The InChIKey is ADFQLJCQEDASHY-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H24F3N5O4S.ClH/c1-34(32,33)27-5-7-28(29(8-6-27)21(31)14-3-2-4-26-13-14)20(30)11-16(25)9-15-10-18(23)19(24)12-17(15)22;/h2-4,10,12-13,16H,5-9,11,25H2,1H3;1H/t16-;/m1./s1.

What are the key properties of (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

(3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 535.98 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[5-methylsulfonyl-2-(pyridine-3-carbonyl)-1,2,5-triazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 25177448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).