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]-2-methylpropanamide

C34H36ClF5N10O2 — CID 138552447

IUPACN-[(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]-2-methylpropanamide
SMILESCC(C)C(=O)NC[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/C34H36ClF5N10O2/c1-18(2)29(51)42-15-26(20-7-12-23(35)25(13-20)49-28(27(36)37)43-17-45-49)48-30(52)33(46-31(48)41,16-32(3,4)34(38,39)40)21-8-5-19(6-9-21)24-14-44-50(47-24)22-10-11-22/h5-9,12-14,17-18,22,26-27H,10-11,15-16H2,1-4H3,(H2,41,46)(H,42,51)/t26-,33-/m1/s1
InChIKeyJQCHQBBQHKXONF-UTONBFNKSA-N
MW747.17 g/mol
LogP6.30
Rot. Bonds12

About 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]-2-methylpropanamide

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]-2-methylpropanamide (PubChem CID 138552447) has the molecular formula C34H36ClF5N10O2 and a molecular weight of 747.17 g/mol. Its IUPAC name is 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]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(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]-2-methylpropanamide
PubChem CID138552447
Molecular FormulaC34H36ClF5N10O2
Molecular Weight747.17 g/mol
Exact Mass746.26
IUPAC NameN-[(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]-2-methylpropanamide
SMILESCC(C)C(=O)NC[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/C34H36ClF5N10O2/c1-18(2)29(51)42-15-26(20-7-12-23(35)25(13-20)49-28(27(36)37)43-17-45-49)48-30(52)33(46-31(48)41,16-32(3,4)34(38,39)40)21-8-5-19(6-9-21)24-14-44-50(47-24)22-10-11-22/h5-9,12-14,17-18,22,26-27H,10-11,15-16H2,1-4H3,(H2,41,46)(H,42,51)/t26-,33-/m1/s1
InChIKeyJQCHQBBQHKXONF-UTONBFNKSA-N
XLogP6.30
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.17
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-methylpropanamide?
The IUPAC name of 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]-2-methylpropanamide (CID 138552447) is 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]-2-methylpropanamide.
What is the SMILES notation for 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]-2-methylpropanamide?
The canonical SMILES for 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]-2-methylpropanamide is CC(C)C(=O)NC[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 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]-2-methylpropanamide?
The InChIKey is JQCHQBBQHKXONF-UTONBFNKSA-N. The full InChI is InChI=1S/C34H36ClF5N10O2/c1-18(2)29(51)42-15-26(20-7-12-23(35)25(13-20)49-28(27(36)37)43-17-45-49)48-30(52)33(46-31(48)41,16-32(3,4)34(38,39)40)21-8-5-19(6-9-21)24-14-44-50(47-24)22-10-11-22/h5-9,12-14,17-18,22,26-27H,10-11,15-16H2,1-4H3,(H2,41,46)(H,42,51)/t26-,33-/m1/s1.
What are the key properties of 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]-2-methylpropanamide?
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]-2-methylpropanamide has a molecular weight of 747.17 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-methylpropanamide is sourced from PubChem (CID 138552447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).