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

C27H21F6N7O2 — CID 170787134

IUPAC2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nnc(-c2cc3c(cc2F)C(F)(F)C[C@H](N)C(=O)N3Cc2ccc(-c3cnn(C(F)(F)F)c3)cc2)o1
InChIInChI=1S/C27H21F6N7O2/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)16-10-36-40(12-16)27(31,32)33/h3-8,10,12,20H,9,11,35H2,1-2H3/t20-/m0/s1
InChIKeyPSZQBJQPYXXPKF-FQEVSTJZSA-N
MW589.50 g/mol
LogP5.37
Rot. Bonds5

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

2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (PubChem CID 170787134) has the molecular formula C27H21F6N7O2 and a molecular weight of 589.50 g/mol. Its IUPAC name is 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
PubChem CID170787134
Molecular FormulaC27H21F6N7O2
Molecular Weight589.50 g/mol
Exact Mass589.17
IUPAC Name2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1nnc(-c2cc3c(cc2F)C(F)(F)C[C@H](N)C(=O)N3Cc2ccc(-c3cnn(C(F)(F)F)c3)cc2)o1
InChIInChI=1S/C27H21F6N7O2/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)16-10-36-40(12-16)27(31,32)33/h3-8,10,12,20H,9,11,35H2,1-2H3/t20-/m0/s1
InChIKeyPSZQBJQPYXXPKF-FQEVSTJZSA-N
XLogP5.37
TPSA126.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (CID 170787134) is 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-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)C[C@H](N)C(=O)N3Cc2ccc(-c3cnn(C(F)(F)F)c3)cc2)o1.
What is the InChIKey of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is PSZQBJQPYXXPKF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H21F6N7O2/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)16-10-36-40(12-16)27(31,32)33/h3-8,10,12,20H,9,11,35H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 589.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 170787134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).