(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one

C35H35ClF7N9O2 — CID 157089783

IUPAC(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one
SMILESCC(F)(F)CC(=O)CC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N
InChIInChI=1S/C35H35ClF7N9O2/c1-32(2,35(41,42)43)17-34(21-7-4-19(5-8-21)25-16-46-52(49-25)22-9-10-22)30(54)50(31(44)48-34)26(13-11-23(53)15-33(3,39)40)20-6-12-24(36)27(14-20)51-29(28(37)38)45-18-47-51/h4-8,12,14,16,18,22,26,28H,9-11,13,15,17H2,1-3H3,(H2,44,48)/t26-,34-/m1/s1
InChIKeyQAVCBYNAJUAFOD-OOXUFLSTSA-N
MW782.16 g/mol
LogP7.92
Rot. Bonds14

About (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one

(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one (PubChem CID 157089783) has the molecular formula C35H35ClF7N9O2 and a molecular weight of 782.16 g/mol. Its IUPAC name is (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one
PubChem CID157089783
Molecular FormulaC35H35ClF7N9O2
Molecular Weight782.16 g/mol
Exact Mass781.25
IUPAC Name(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one
SMILESCC(F)(F)CC(=O)CC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N
InChIInChI=1S/C35H35ClF7N9O2/c1-32(2,35(41,42)43)17-34(21-7-4-19(5-8-21)25-16-46-52(49-25)22-9-10-22)30(54)50(31(44)48-34)26(13-11-23(53)15-33(3,39)40)20-6-12-24(36)27(14-20)51-29(28(37)38)45-18-47-51/h4-8,12,14,16,18,22,26,28H,9-11,13,15,17H2,1-3H3,(H2,44,48)/t26-,34-/m1/s1
InChIKeyQAVCBYNAJUAFOD-OOXUFLSTSA-N
XLogP7.92
TPSA137.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.16
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one with MolForge

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Related Compounds

(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6,6-trifluoro-4-oxohexyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one
CID 149174615
(5R)-2-amino-3-[(1R,5S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-5-methyl-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one;(5R)-2-amino-3-[(1R,5R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-5-methyl-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one;(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one;(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-5-methyl-4-oxohexyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one
CID 159446643
methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
CID 155903575
(2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 139304764
[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]-[1-(difluoromethyl)cyclopropyl]carbamic acid
CID 155213337
[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138552543
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(2H-triazol-4-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
CID 157167673
(5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one
CID 142559316
[(2S)-2-[(4R)-2-amino-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 161026773
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrazin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 160727137
[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] (3R)-4-fluoro-3-methylpentanoate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] (3S)-4-fluoro-3-methylpentanoate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(tetrazol-1-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-(1,2,4-triazol-1-yl)phenyl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
CID 162030822
[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate
CID 158812977

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one?
The IUPAC name of (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one (CID 157089783) is (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one?
The canonical SMILES for (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one is CC(F)(F)CC(=O)CC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N.
What is the InChIKey of (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one?
The InChIKey is QAVCBYNAJUAFOD-OOXUFLSTSA-N. The full InChI is InChI=1S/C35H35ClF7N9O2/c1-32(2,35(41,42)43)17-34(21-7-4-19(5-8-21)25-16-46-52(49-25)22-9-10-22)30(54)50(31(44)48-34)26(13-11-23(53)15-33(3,39)40)20-6-12-24(36)27(14-20)51-29(28(37)38)45-18-47-51/h4-8,12,14,16,18,22,26,28H,9-11,13,15,17H2,1-3H3,(H2,44,48)/t26-,34-/m1/s1.
What are the key properties of (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one?
(5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one has a molecular weight of 782.16 g/mol, XLogP of 7.92, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-3-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-6,6-difluoro-4-oxoheptyl]-5-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-4-one is sourced from PubChem (CID 157089783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).