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

C20H20ClF3N6O — CID 53323806

About (3R)-3-amino-1-(3-pyridin-4-yl-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-pyridin-4-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (PubChem CID 53323806) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is (3R)-3-amino-1-(3-pyridin-4-yl-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-pyridin-4-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
• PubChem CID: 53323806
• Molecular Formula: C20H20ClF3N6O
• Molecular Weight: 452.87 g/mol
• Exact Mass: 452.13
• IUPAC Name: (3R)-3-amino-1-(3-pyridin-4-yl-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(-c3ccncc3)c2C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C20H19F3N6O.ClH/c21-15-10-17(23)16(22)8-13(15)7-14(24)9-19(30)28-5-6-29-18(11-28)20(26-27-29)12-1-3-25-4-2-12;/h1-4,8,10,14H,5-7,9,11,24H2;1H/t14-;/m1./s1
• InChIKey: FBFAHXWQSUCIDQ-PFEQFJNWSA-N
• XLogP: 2.48
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.87
LogP ≤ 5	2.48
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-(3-pyridin-4-yl-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-pyridin-4-yl-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride (CID 53323806) is (3R)-3-amino-1-(3-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-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(-c3ccncc3)c2C1)Cc1cc(F)c(F)cc1F.

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

The InChIKey is FBFAHXWQSUCIDQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H19F3N6O.ClH/c21-15-10-17(23)16(22)8-13(15)7-14(24)9-19(30)28-5-6-29-18(11-28)20(26-27-29)12-1-3-25-4-2-12;/h1-4,8,10,14H,5-7,9,11,24H2;1H/t14-;/m1./s1.

What are the key properties of (3R)-3-amino-1-(3-pyridin-4-yl-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-pyridin-4-yl-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 452.87 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-(3-pyridin-4-yl-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 53323806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).