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

C27H21F3N8O — CID 138515113

About 3-[[2-[5-[[(3S)-2-methylidene-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-methylidene-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 138515113) has the molecular formula C27H21F3N8O and a molecular weight of 530.51 g/mol. Its IUPAC name is 3-[[2-[5-[[(3S)-2-methylidene-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-methylidene-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: 138515113
• Molecular Formula: C27H21F3N8O
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.18
• IUPAC Name: 3-[[2-[5-[[(3S)-2-methylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile
• SMILES: C=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2NCCC#N)o1
• InChI: InChI=1S/C27H21F3N8O/c1-16-24(35-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)34-16)36-26-38-37-25(39-26)23-21(32-13-7-12-31)14-18(15-33-23)27(28,29)30/h2-6,8-11,14-15,24,32,34H,1,7,13H2,(H,36,38)/t24-/m1/s1
• InChIKey: FULXSWLLLQXBAX-XMMPIXPASA-N
• XLogP: 5.69
• TPSA: 124.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	5.69
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-methylidene-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-methylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile (CID 138515113) is 3-[[2-[5-[[(3S)-2-methylidene-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-methylidene-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-methylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]propanenitrile is C=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2NCCC#N)o1.

What is the InChIKey of 3-[[2-[5-[[(3S)-2-methylidene-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 FULXSWLLLQXBAX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21F3N8O/c1-16-24(35-22(17-8-3-2-4-9-17)19-10-5-6-11-20(19)34-16)36-26-38-37-25(39-26)23-21(32-13-7-12-31)14-18(15-33-23)27(28,29)30/h2-6,8-11,14-15,24,32,34H,1,7,13H2,(H,36,38)/t24-/m1/s1.

What are the key properties of 3-[[2-[5-[[(3S)-2-methylidene-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-methylidene-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 530.51 g/mol, XLogP of 5.69, 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-methylidene-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 138515113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).