[(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C36H36Cl2F5N9O3 — CID 138552028

IUPAC[(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2Cl)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/C36H36Cl2F5N9O3/c1-33(2,3)17-35(23-8-4-19(12-25(23)38)21-14-46-50(15-21)22-6-7-22)30(53)51(31(44)48-35)27(16-55-32(54)49-34(10-11-34)36(41,42)43)20-5-9-24(37)26(13-20)52-29(28(39)40)45-18-47-52/h4-5,8-9,12-15,18,22,27-28H,6-7,10-11,16-17H2,1-3H3,(H2,44,48)(H,49,54)/t27-,35-/m1/s1
InChIKeyCUMUAWSPWRJWGB-QYTMHSNXSA-N
MW808.64 g/mol
LogP8.06
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138552028) has the molecular formula C36H36Cl2F5N9O3 and a molecular weight of 808.64 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138552028
Molecular FormulaC36H36Cl2F5N9O3
Molecular Weight808.64 g/mol
Exact Mass807.22
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2Cl)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/C36H36Cl2F5N9O3/c1-33(2,3)17-35(23-8-4-19(12-25(23)38)21-14-46-50(15-21)22-6-7-22)30(53)51(31(44)48-35)27(16-55-32(54)49-34(10-11-34)36(41,42)43)20-5-9-24(37)26(13-20)52-29(28(39)40)45-18-47-52/h4-5,8-9,12-15,18,22,27-28H,6-7,10-11,16-17H2,1-3H3,(H2,44,48)(H,49,54)/t27-,35-/m1/s1
InChIKeyCUMUAWSPWRJWGB-QYTMHSNXSA-N
XLogP8.06
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.64
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] 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-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552028) is [(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2Cl)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-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is CUMUAWSPWRJWGB-QYTMHSNXSA-N. The full InChI is InChI=1S/C36H36Cl2F5N9O3/c1-33(2,3)17-35(23-8-4-19(12-25(23)38)21-14-46-50(15-21)22-6-7-22)30(53)51(31(44)48-35)27(16-55-32(54)49-34(10-11-34)36(41,42)43)20-5-9-24(37)26(13-20)52-29(28(39)40)45-18-47-52/h4-5,8-9,12-15,18,22,27-28H,6-7,10-11,16-17H2,1-3H3,(H2,44,48)(H,49,54)/t27-,35-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-[2-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 808.64 g/mol, XLogP of 8.06, 11 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-chloro-4-(1-cyclopropylpyrazol-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] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138552028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).