(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde

C21H22F5N7O3 — CID 158777950

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158777950) has the molecular formula C21H22F5N7O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158777950
• Molecular Formula: C21H22F5N7O3
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.17
• IUPAC Name: (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1nnc(-c2nnc3n2CCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)o1.O=CC(F)(F)F
• InChI: InChI=1S/C19H21F2N7O2.C2HF3O/c1-11-23-26-19(30-11)18-25-24-16-4-5-27(6-7-28(16)18)17(29)10-14(22)9-12-8-13(20)2-3-15(12)21;3-2(4,5)1-6/h2-3,8,14H,4-7,9-10,22H2,1H3;1H/t14-;/m1./s1
• InChIKey: IQSBILOVYWGPOP-PFEQFJNWSA-N
• XLogP: 2.01
• TPSA: 133.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde (CID 158777950) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde is Cc1nnc(-c2nnc3n2CCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)o1.O=CC(F)(F)F.

What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is IQSBILOVYWGPOP-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H21F2N7O2.C2HF3O/c1-11-23-26-19(30-11)18-25-24-16-4-5-27(6-7-28(16)18)17(29)10-14(22)9-12-8-13(20)2-3-15(12)21;3-2(4,5)1-6/h2-3,8,14H,4-7,9-10,22H2,1H3;1H/t14-;/m1./s1.

What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 515.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158777950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).