3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile

C26H19F3N8O2 — CID 134461234

About 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile

3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile (PubChem CID 134461234) has the molecular formula C26H19F3N8O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile
• PubChem CID: 134461234
• Molecular Formula: C26H19F3N8O2
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.16
• IUPAC Name: 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile
• SMILES: N#CCCNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
• InChI: InChI=1S/C26H19F3N8O2/c27-26(28,29)16-13-19(31-12-6-11-30)21(32-14-16)24-36-37-25(39-24)35-22-23(38)33-18-10-5-4-9-17(18)20(34-22)15-7-2-1-3-8-15/h1-5,7-10,13-14,22,31H,6,12H2,(H,33,38)(H,35,37)/t22-/m1/s1
• InChIKey: QYHWYYDINDUIDS-JOCHJYFZSA-N
• XLogP: 4.70
• TPSA: 141.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile?

The IUPAC name of 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile (CID 134461234) is 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile.

What is the SMILES notation for 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile?

The canonical SMILES for 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile is N#CCCNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.

What is the InChIKey of 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile?

The InChIKey is QYHWYYDINDUIDS-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H19F3N8O2/c27-26(28,29)16-13-19(31-12-6-11-30)21(32-14-16)24-36-37-25(39-24)35-22-23(38)33-18-10-5-4-9-17(18)20(34-22)15-7-2-1-3-8-15/h1-5,7-10,13-14,22,31H,6,12H2,(H,33,38)(H,35,37)/t22-/m1/s1.

What are the key properties of 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile?

3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile has a molecular weight of 532.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 134461234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).