[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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

C33H34ClF4N7O3 — CID 159228158

IUPAC[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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
SMILESCC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C33H34ClF4N7O3/c1-30(2,3)17-33(21-8-5-19(15-39)6-9-21)28(47)44(29(40)43-33)24(16-48-25(46)14-32(11-12-32)31(4,37)38)20-7-10-22(34)23(13-20)45-27(26(35)36)41-18-42-45/h5-10,13,18,24,26H,11-12,14,16-17H2,1-4H3,(H2,40,43)/t24-,33-/m1/s1
InChIKeyXYHMYJBAQUYUAN-GJBXTBEHSA-N
MW688.13 g/mol
LogP6.63
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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-cyanophenyl)-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 (PubChem CID 159228158) has the molecular formula C33H34ClF4N7O3 and a molecular weight of 688.13 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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
PubChem CID159228158
Molecular FormulaC33H34ClF4N7O3
Molecular Weight688.13 g/mol
Exact Mass687.23
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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
SMILESCC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C33H34ClF4N7O3/c1-30(2,3)17-33(21-8-5-19(15-39)6-9-21)28(47)44(29(40)43-33)24(16-48-25(46)14-32(11-12-32)31(4,37)38)20-7-10-22(34)23(13-20)45-27(26(35)36)41-18-42-45/h5-10,13,18,24,26H,11-12,14,16-17H2,1-4H3,(H2,40,43)/t24-,33-/m1/s1
InChIKeyXYHMYJBAQUYUAN-GJBXTBEHSA-N
XLogP6.63
TPSA139.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.13
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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 (CID 159228158) is [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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 is CC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](COC(=O)CC2(C(C)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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?
The InChIKey is XYHMYJBAQUYUAN-GJBXTBEHSA-N. The full InChI is InChI=1S/C33H34ClF4N7O3/c1-30(2,3)17-33(21-8-5-19(15-39)6-9-21)28(47)44(29(40)43-33)24(16-48-25(46)14-32(11-12-32)31(4,37)38)20-7-10-22(34)23(13-20)45-27(26(35)36)41-18-42-45/h5-10,13,18,24,26H,11-12,14,16-17H2,1-4H3,(H2,40,43)/t24-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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-cyanophenyl)-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 has a molecular weight of 688.13 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-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 is sourced from PubChem (CID 159228158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).