[(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

C34H36ClF4N9O3 — CID 157167673

IUPAC[(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
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cn[nH]n3)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/C34H36ClF4N9O3/c1-31(2,3)17-34(21-8-5-19(6-9-21)23-15-42-46-45-23)29(50)47(30(40)44-34)25(16-51-26(49)14-33(11-12-33)32(4,38)39)20-7-10-22(35)24(13-20)48-28(27(36)37)41-18-43-48/h5-10,13,15,18,25,27H,11-12,14,16-17H2,1-4H3,(H2,40,44)(H,42,45,46)/t25-,34-/m1/s1
InChIKeyQWFFDZAVQRTPCE-QCBOHVIISA-N
MW730.17 g/mol
LogP6.54
Rot. Bonds12

About [(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

[(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 (PubChem CID 157167673) has the molecular formula C34H36ClF4N9O3 and a molecular weight of 730.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157167673
Molecular FormulaC34H36ClF4N9O3
Molecular Weight730.17 g/mol
Exact Mass729.26
IUPAC Name[(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
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cn[nH]n3)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/C34H36ClF4N9O3/c1-31(2,3)17-34(21-8-5-19(6-9-21)23-15-42-46-45-23)29(50)47(30(40)44-34)25(16-51-26(49)14-33(11-12-33)32(4,38)39)20-7-10-22(35)24(13-20)48-28(27(36)37)41-18-43-48/h5-10,13,15,18,25,27H,11-12,14,16-17H2,1-4H3,(H2,40,44)(H,42,45,46)/t25-,34-/m1/s1
InChIKeyQWFFDZAVQRTPCE-QCBOHVIISA-N
XLogP6.54
TPSA157.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.17
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)C[C@]1(c2ccc(-c3cn[nH]n3)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-(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?
The InChIKey is QWFFDZAVQRTPCE-QCBOHVIISA-N. The full InChI is InChI=1S/C34H36ClF4N9O3/c1-31(2,3)17-34(21-8-5-19(6-9-21)23-15-42-46-45-23)29(50)47(30(40)44-34)25(16-51-26(49)14-33(11-12-33)32(4,38)39)20-7-10-22(35)24(13-20)48-28(27(36)37)41-18-43-48/h5-10,13,15,18,25,27H,11-12,14,16-17H2,1-4H3,(H2,40,44)(H,42,45,46)/t25-,34-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 730.17 g/mol, XLogP of 6.54, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157167673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).