(3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

C16H17ClF5N5O — CID 53318461

About (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride

(3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 53318461) has the molecular formula C16H17ClF5N5O and a molecular weight of 425.79 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• PubChem CID: 53318461
• Molecular Formula: C16H17ClF5N5O
• Molecular Weight: 425.79 g/mol
• Exact Mass: 425.10
• IUPAC Name: (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• SMILES: Cl.N[C@@H](CC(=O)N1CCn2nnc(C(F)F)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C16H16F5N5O.ClH/c17-10-6-12(19)11(18)4-8(10)3-9(22)5-14(27)25-1-2-26-13(7-25)15(16(20)21)23-24-26;/h4,6,9,16H,1-3,5,7,22H2;1H/t9-;/m1./s1
• InChIKey: TYMVLUWSYNWLJL-SBSPUUFOSA-N
• XLogP: 2.36
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.79
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
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 (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The IUPAC name of (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 53318461) is (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride.

What is the SMILES notation for (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The canonical SMILES for (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is Cl.N[C@@H](CC(=O)N1CCn2nnc(C(F)F)c2C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

The InChIKey is TYMVLUWSYNWLJL-SBSPUUFOSA-N. The full InChI is InChI=1S/C16H16F5N5O.ClH/c17-10-6-12(19)11(18)4-8(10)3-9(22)5-14(27)25-1-2-26-13(7-25)15(16(20)21)23-24-26;/h4,6,9,16H,1-3,5,7,22H2;1H/t9-;/m1./s1.

What are the key properties of (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride?

(3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride has a molecular weight of 425.79 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[3-(difluoromethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 53318461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).