2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile

C31H28F4N6O2 — CID 170786948

IUPAC2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
SMILESCC(F)(F)c1ccc(-c2ccc(CN3C(=O)[C@H](N)CC(C)(F)c4cc(F)c(-c5nnc(C(C)(C)C#N)o5)cc43)cc2)nc1
InChIInChI=1S/C31H28F4N6O2/c1-29(2,16-36)28-40-39-26(43-28)20-11-25-21(12-22(20)32)30(3,33)13-23(37)27(42)41(25)15-17-5-7-18(8-6-17)24-10-9-19(14-38-24)31(4,34)35/h5-12,14,23H,13,15,37H2,1-4H3/t23-,30?/m1/s1
InChIKeyZIAGRYVLUSNTIP-ZCQJSQKNSA-N
MW592.60 g/mol
LogP6.30
Rot. Bonds6

About 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile

2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (PubChem CID 170786948) has the molecular formula C31H28F4N6O2 and a molecular weight of 592.60 g/mol. Its IUPAC name is 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
PubChem CID170786948
Molecular FormulaC31H28F4N6O2
Molecular Weight592.60 g/mol
Exact Mass592.22
IUPAC Name2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
SMILESCC(F)(F)c1ccc(-c2ccc(CN3C(=O)[C@H](N)CC(C)(F)c4cc(F)c(-c5nnc(C(C)(C)C#N)o5)cc43)cc2)nc1
InChIInChI=1S/C31H28F4N6O2/c1-29(2,16-36)28-40-39-26(43-28)20-11-25-21(12-22(20)32)30(3,33)13-23(37)27(42)41(25)15-17-5-7-18(8-6-17)24-10-9-19(14-38-24)31(4,34)35/h5-12,14,23H,13,15,37H2,1-4H3/t23-,30?/m1/s1
InChIKeyZIAGRYVLUSNTIP-ZCQJSQKNSA-N
XLogP6.30
TPSA121.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

2-[5-[(3S,5R)-3-amino-5,7-difluoro-5-methyl-2-oxo-1-[(4-phenoxyphenyl)methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
CID 170786672
3-amino-8-[5-(3-azabicyclo[3.1.1]heptan-1-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-5-methyl-1-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one
CID 170786959
2-methyl-2-[5-[5,5,7-trifluoro-2-oxo-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]propanenitrile
CID 170786893
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
2-[5-[(3S)-3-amino-5,5,7-trifluoro-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile
CID 170786838
tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,7-difluoro-1-[[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 170787229
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
3-amino-8-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5,5,7-trifluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1-benzazepin-2-one
CID 170786773
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
tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-2-oxo-1-[[4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 175993892
tert-butyl N-[(3R)-8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-1-[[3-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[8-[5-(2-cyanopropan-2-yl)-1,3,4-oxadiazol-2-yl]-5,5,7-trifluoro-1-[[3-fluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-oxo-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 175993848
tert-butyl N-[(3R)-5,5,7-trifluoro-8-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-[[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]methyl]-3,4-dihydro-1-benzazepin-3-yl]carbamate
CID 170786950

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile (CID 170786948) is 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-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-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is CC(F)(F)c1ccc(-c2ccc(CN3C(=O)[C@H](N)CC(C)(F)c4cc(F)c(-c5nnc(C(C)(C)C#N)o5)cc43)cc2)nc1.
What is the InChIKey of 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is ZIAGRYVLUSNTIP-ZCQJSQKNSA-N. The full InChI is InChI=1S/C31H28F4N6O2/c1-29(2,16-36)28-40-39-26(43-28)20-11-25-21(12-22(20)32)30(3,33)13-23(37)27(42)41(25)15-17-5-7-18(8-6-17)24-10-9-19(14-38-24)31(4,34)35/h5-12,14,23H,13,15,37H2,1-4H3/t23-,30?/m1/s1.
What are the key properties of 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile?
2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 592.60 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-3-amino-1-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-5,7-difluoro-5-methyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl]-1,3,4-oxadiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 170786948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).