2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile

C27H21F6N7O3 — CID 170787114

About 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile

2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (PubChem CID 170787114) has the molecular formula C27H21F6N7O3 and a molecular weight of 605.50 g/mol. Its IUPAC name is 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
• PubChem CID: 170787114
• Molecular Formula: C27H21F6N7O3
• Molecular Weight: 605.50 g/mol
• Exact Mass: 605.16
• IUPAC Name: 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1nnc(-c2cc3c(cc2F)C(F)(F)CC(N)C(=O)N3Cc2ccc(-n3cc(OC(F)(F)F)cn3)cc2)o1
• InChI: InChI=1S/C27H21F6N7O3/c1-25(2,13-34)24-38-37-22(42-24)17-7-21-18(8-19(17)28)26(29,30)9-20(35)23(41)39(21)11-14-3-5-15(6-4-14)40-12-16(10-36-40)43-27(31,32)33/h3-8,10,12,20H,9,11,35H2,1-2H3
• InChIKey: IMMUCCTVAFFSQT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 136.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (CID 170787114) is 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is CC(C)(C#N)c1nnc(-c2cc3c(cc2F)C(F)(F)CC(N)C(=O)N3Cc2ccc(-n3cc(OC(F)(F)F)cn3)cc2)o1.

What is the InChIKey of 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?

The InChIKey is IMMUCCTVAFFSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F6N7O3/c1-25(2,13-34)24-38-37-22(42-24)17-7-21-18(8-19(17)28)26(29,30)9-20(35)23(41)39(21)11-14-3-5-15(6-4-14)40-12-16(10-36-40)43-27(31,32)33/h3-8,10,12,20H,9,11,35H2,1-2H3.

What are the key properties of 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?

2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 605.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[4-(trifluoromethoxy)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 170787114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).