[(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate

C35H39ClF2N8O3 — CID 157354638

IUPAC[(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
SMILESCc1ncn(-c2cc([C@@H](COC(=O)CC3(C)CC3)N3C(=O)[C@@](CC(C)(C)C)(c4ccc(-c5cnn(C(F)F)c5)cc4)N=C3N)ccc2Cl)n1
InChIInChI=1S/C35H39ClF2N8O3/c1-21-40-20-45(43-21)27-14-23(8-11-26(27)36)28(18-49-29(47)15-34(5)12-13-34)46-30(48)35(42-32(46)39,19-33(2,3)4)25-9-6-22(7-10-25)24-16-41-44(17-24)31(37)38/h6-11,14,16-17,20,28,31H,12-13,15,18-19H2,1-5H3,(H2,39,42)/t28-,35-/m1/s1
InChIKeyNLQNONXXCKMJSY-GUZYMRFCSA-N
MW693.20 g/mol
LogP6.75
Rot. Bonds11

About [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate (PubChem CID 157354638) has the molecular formula C35H39ClF2N8O3 and a molecular weight of 693.20 g/mol. Its IUPAC name is [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate.

Molecular Properties

Compound Name[(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
PubChem CID157354638
Molecular FormulaC35H39ClF2N8O3
Molecular Weight693.20 g/mol
Exact Mass692.28
IUPAC Name[(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
SMILESCc1ncn(-c2cc([C@@H](COC(=O)CC3(C)CC3)N3C(=O)[C@@](CC(C)(C)C)(c4ccc(-c5cnn(C(F)F)c5)cc4)N=C3N)ccc2Cl)n1
InChIInChI=1S/C35H39ClF2N8O3/c1-21-40-20-45(43-21)27-14-23(8-11-26(27)36)28(18-49-29(47)15-34(5)12-13-34)46-30(48)35(42-32(46)39,19-33(2,3)4)25-9-6-22(7-10-25)24-16-41-44(17-24)31(37)38/h6-11,14,16-17,20,28,31H,12-13,15,18-19H2,1-5H3,(H2,39,42)/t28-,35-/m1/s1
InChIKeyNLQNONXXCKMJSY-GUZYMRFCSA-N
XLogP6.75
TPSA133.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.20
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate with MolForge

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Related Compounds

[2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate
CID 142559396
[(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-(4-isocyanopyrazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
CID 157351710
[(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] 2-[1-(1-fluoroethyl)cyclopropyl]acetate
CID 157323695
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethyl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
CID 146917489
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(5-cyclopropyl-1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
CID 160603417
bis([(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-cyclopropyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)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-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-[1-(1-fluoroethyl)cyclopropyl]acetate;[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate
CID 160649924
[(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] 2-[(1S,2R)-2-(trifluoromethyl)cyclopropyl]acetate
CID 159387917
[(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-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 139304871
[(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] 2-[(1R,2S)-2-(difluoromethyl)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] 2-[(1S,2R)-2-(difluoromethyl)cyclopropyl]acetate
CID 158025520
[(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-[3-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 138552501
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2-fluoro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(trideuteriomethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 149387882
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-3-fluorophenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 158833629

Frequently Asked Questions

What is the IUPAC name of [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate?
The IUPAC name of [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate (CID 157354638) is [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate.
What is the SMILES notation for [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate?
The canonical SMILES for [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate is Cc1ncn(-c2cc([C@@H](COC(=O)CC3(C)CC3)N3C(=O)[C@@](CC(C)(C)C)(c4ccc(-c5cnn(C(F)F)c5)cc4)N=C3N)ccc2Cl)n1.
What is the InChIKey of [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate?
The InChIKey is NLQNONXXCKMJSY-GUZYMRFCSA-N. The full InChI is InChI=1S/C35H39ClF2N8O3/c1-21-40-20-45(43-21)27-14-23(8-11-26(27)36)28(18-49-29(47)15-34(5)12-13-34)46-30(48)35(42-32(46)39,19-33(2,3)4)25-9-6-22(7-10-25)24-16-41-44(17-24)31(37)38/h6-11,14,16-17,20,28,31H,12-13,15,18-19H2,1-5H3,(H2,39,42)/t28-,35-/m1/s1.
What are the key properties of [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate has a molecular weight of 693.20 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] 2-(1-methylcyclopropyl)acetate is sourced from PubChem (CID 157354638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).