4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile

C26H26ClF2N7O2 — CID 142558887

IUPAC4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile
SMILESCC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](CO)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C26H26ClF2N7O2/c1-25(2,3)13-26(17-7-4-15(11-30)5-8-17)23(38)35(24(31)34-26)20(12-37)16-6-9-18(27)19(10-16)36-22(21(28)29)32-14-33-36/h4-10,14,20-21,37H,12-13H2,1-3H3,(H2,31,34)/t20-,26-/m1/s1
InChIKeyGGPQGYSPJSIQAJ-FQRUVTKNSA-N
MW541.99 g/mol
LogP4.25
Rot. Bonds7

About 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile

4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile (PubChem CID 142558887) has the molecular formula C26H26ClF2N7O2 and a molecular weight of 541.99 g/mol. Its IUPAC name is 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile
PubChem CID142558887
Molecular FormulaC26H26ClF2N7O2
Molecular Weight541.99 g/mol
Exact Mass541.18
IUPAC Name4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile
SMILESCC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](CO)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C26H26ClF2N7O2/c1-25(2,3)13-26(17-7-4-15(11-30)5-8-17)23(38)35(24(31)34-26)20(12-37)16-6-9-18(27)19(10-16)36-22(21(28)29)32-14-33-36/h4-10,14,20-21,37H,12-13H2,1-3H3,(H2,31,34)/t20-,26-/m1/s1
InChIKeyGGPQGYSPJSIQAJ-FQRUVTKNSA-N
XLogP4.25
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile?
The IUPAC name of 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile (CID 142558887) is 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile is CC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](CO)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile?
The InChIKey is GGPQGYSPJSIQAJ-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H26ClF2N7O2/c1-25(2,3)13-26(17-7-4-15(11-30)5-8-17)23(38)35(24(31)34-26)20(12-37)16-6-9-18(27)19(10-16)36-22(21(28)29)32-14-33-36/h4-10,14,20-21,37H,12-13H2,1-3H3,(H2,31,34)/t20-,26-/m1/s1.
What are the key properties of 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile?
4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile has a molecular weight of 541.99 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-4-yl]benzonitrile is sourced from PubChem (CID 142558887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).