[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C34H35ClF5N9O5S — CID 139305307

IUPAC[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C34H35ClF5N9O5S/c1-31(2,3)17-33(22-8-5-19(6-9-22)21-14-43-47(15-21)55(4,52)53)28(50)48(29(41)45-33)25(16-54-30(51)46-32(11-12-32)34(38,39)40)20-7-10-23(35)24(13-20)49-27(26(36)37)42-18-44-49/h5-10,13-15,18,25-26H,11-12,16-17H2,1-4H3,(H2,41,45)(H,46,51)/t25-,33-/m1/s1
InChIKeyNAJLYKFHDLKVPY-INJOXJOKSA-N
MW812.22 g/mol
LogP5.88
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305307) has the molecular formula C34H35ClF5N9O5S and a molecular weight of 812.22 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID139305307
Molecular FormulaC34H35ClF5N9O5S
Molecular Weight812.22 g/mol
Exact Mass811.21
IUPAC Name[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C34H35ClF5N9O5S/c1-31(2,3)17-33(22-8-5-19(6-9-22)21-14-43-47(15-21)55(4,52)53)28(50)48(29(41)45-33)25(16-54-30(51)46-32(11-12-32)34(38,39)40)20-7-10-23(35)24(13-20)49-27(26(36)37)42-18-44-49/h5-10,13-15,18,25-26H,11-12,16-17H2,1-4H3,(H2,41,45)(H,46,51)/t25-,33-/m1/s1
InChIKeyNAJLYKFHDLKVPY-INJOXJOKSA-N
XLogP5.88
TPSA179.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.22
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305307) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(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)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is NAJLYKFHDLKVPY-INJOXJOKSA-N. The full InChI is InChI=1S/C34H35ClF5N9O5S/c1-31(2,3)17-33(22-8-5-19(6-9-22)21-14-43-47(15-21)55(4,52)53)28(50)48(29(41)45-33)25(16-54-30(51)46-32(11-12-32)34(38,39)40)20-7-10-23(35)24(13-20)49-27(26(36)37)42-18-44-49/h5-10,13-15,18,25-26H,11-12,16-17H2,1-4H3,(H2,41,45)(H,46,51)/t25-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 812.22 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(1-methylsulfonylpyrazol-4-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139305307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).