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

C27H20F7N7O2 — CID 170786730

IUPAC2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-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(-n3cc(C(F)(F)F)cn3)cc2F)o1
InChIInChI=1S/C27H20F7N7O2/c1-25(2,12-35)24-39-38-22(43-24)16-6-21-17(7-19(16)29)26(30,31)8-20(36)23(42)40(21)10-13-3-4-15(5-18(13)28)41-11-14(9-37-41)27(32,33)34/h3-7,9,11,20H,8,10,36H2,1-2H3/t20-/m0/s1
InChIKeyAIQZPMUBSLPDJT-FQEVSTJZSA-N
MW607.49 g/mol
LogP5.38
Rot. Bonds5

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

2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (PubChem CID 170786730) has the molecular formula C27H20F7N7O2 and a molecular weight of 607.49 g/mol. Its IUPAC name is 2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-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-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
PubChem CID170786730
Molecular FormulaC27H20F7N7O2
Molecular Weight607.49 g/mol
Exact Mass607.16
IUPAC Name2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-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(-n3cc(C(F)(F)F)cn3)cc2F)o1
InChIInChI=1S/C27H20F7N7O2/c1-25(2,12-35)24-39-38-22(43-24)16-6-21-17(7-19(16)29)26(30,31)8-20(36)23(42)40(21)10-13-3-4-15(5-18(13)28)41-11-14(9-37-41)27(32,33)34/h3-7,9,11,20H,8,10,36H2,1-2H3/t20-/m0/s1
InChIKeyAIQZPMUBSLPDJT-FQEVSTJZSA-N
XLogP5.38
TPSA126.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-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-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-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-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (CID 170786730) is 2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-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-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-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-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-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(-n3cc(C(F)(F)F)cn3)cc2F)o1.
What is the InChIKey of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is AIQZPMUBSLPDJT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H20F7N7O2/c1-25(2,12-35)24-39-38-22(43-24)16-6-21-17(7-19(16)29)26(30,31)8-20(36)23(42)40(21)10-13-3-4-15(5-18(13)28)41-11-14(9-37-41)27(32,33)34/h3-7,9,11,20H,8,10,36H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
2-[5-[(3S)-3-amino-5,5,7-trifluoro-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 607.49 g/mol, XLogP of 5.38, 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-1-[[2-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 170786730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).