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

C35H37ClF3N9O3 — CID 142559064

IUPAC[2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N(C(COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C35H37ClF3N9O3/c1-32(2,3)18-34(24-7-4-21(5-8-24)23-15-42-46(16-23)25-9-10-25)29(49)48(30(40)44-34)28(17-51-31(50)45-33(12-13-33)35(37,38)39)22-6-11-26(36)27(14-22)47-20-41-19-43-47/h4-8,11,14-16,19-20,25,28H,9-10,12-13,17-18H2,1-3H3,(H2,40,44)(H,45,50)/t28?,34-/m1/s1
InChIKeyMNBCGSRAAVNTCP-UEQQQCIWSA-N
MW724.19 g/mol
LogP6.47
Rot. Bonds10

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

[2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 142559064) has the molecular formula C35H37ClF3N9O3 and a molecular weight of 724.19 g/mol. Its IUPAC name is [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID142559064
Molecular FormulaC35H37ClF3N9O3
Molecular Weight724.19 g/mol
Exact Mass723.27
IUPAC Name[2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N(C(COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C35H37ClF3N9O3/c1-32(2,3)18-34(24-7-4-21(5-8-24)23-15-42-46(16-23)25-9-10-25)29(49)48(30(40)44-34)28(17-51-31(50)45-33(12-13-33)35(37,38)39)22-6-11-26(36)27(14-22)47-20-41-19-43-47/h4-8,11,14-16,19-20,25,28H,9-10,12-13,17-18H2,1-3H3,(H2,40,44)(H,45,50)/t28?,34-/m1/s1
InChIKeyMNBCGSRAAVNTCP-UEQQQCIWSA-N
XLogP6.47
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.19
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 138552011
[(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
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-3-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 139305952
[(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] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 139305278
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-(5-fluoropyrimidin-2-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 138552498
[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-[(4S)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 142558960
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[4-[1-(1-methylcyclopropyl)triazol-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 148644837
[(2S)-2-[(4R)-2-amino-4-[3-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] 2-[1-(1,1-difluoroethyl)cyclopropyl]acetate
CID 157390697
[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-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 138552543
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)imidazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[4-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 155110292
[(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-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate
CID 138551969

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 142559064) is [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N(C(COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3cncn3)c2)C1=O.
What is the InChIKey of [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is MNBCGSRAAVNTCP-UEQQQCIWSA-N. The full InChI is InChI=1S/C35H37ClF3N9O3/c1-32(2,3)18-34(24-7-4-21(5-8-24)23-15-42-46(16-23)25-9-10-25)29(49)48(30(40)44-34)28(17-51-31(50)45-33(12-13-33)35(37,38)39)22-6-11-26(36)27(14-22)47-20-41-19-43-47/h4-8,11,14-16,19-20,25,28H,9-10,12-13,17-18H2,1-3H3,(H2,40,44)(H,45,50)/t28?,34-/m1/s1.
What are the key properties of [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 724.19 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 142559064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).