[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C33H31ClF5N7O3 — CID 138551821

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)/C=C/[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(C#N)c2)C1=O
InChIInChI=1S/C33H31ClF5N7O3/c1-30(2,3)10-13-32(23-7-4-19(5-8-23)22-16-42-45(17-22)27(35)36)26(47)46(28(41)43-32)25(20-6-9-24(34)21(14-20)15-40)18-49-29(48)44-31(11-12-31)33(37,38)39/h4-10,13-14,16-17,25,27H,11-12,18H2,1-3H3,(H2,41,43)(H,44,48)/b13-10+/t25-,32-/m1/s1
InChIKeyHTNVNYIBUYEVER-OSQDQKPZSA-N
MW704.10 g/mol
LogP6.99
Rot. Bonds9

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551821) has the molecular formula C33H31ClF5N7O3 and a molecular weight of 704.10 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
PubChem CID138551821
Molecular FormulaC33H31ClF5N7O3
Molecular Weight704.10 g/mol
Exact Mass703.21
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)/C=C/[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(C#N)c2)C1=O
InChIInChI=1S/C33H31ClF5N7O3/c1-30(2,3)10-13-32(23-7-4-19(5-8-23)22-16-42-45(17-22)27(35)36)26(47)46(28(41)43-32)25(20-6-9-24(34)21(14-20)15-40)18-49-29(48)44-31(11-12-31)33(37,38)39/h4-10,13-14,16-17,25,27H,11-12,18H2,1-3H3,(H2,41,43)(H,44,48)/b13-10+/t25-,32-/m1/s1
InChIKeyHTNVNYIBUYEVER-OSQDQKPZSA-N
XLogP6.99
TPSA138.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.10
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)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-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551821) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)/C=C/[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(C#N)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
The InChIKey is HTNVNYIBUYEVER-OSQDQKPZSA-N. The full InChI is InChI=1S/C33H31ClF5N7O3/c1-30(2,3)10-13-32(23-7-4-19(5-8-23)22-16-42-45(17-22)27(35)36)26(47)46(28(41)43-32)25(20-6-9-24(34)21(14-20)15-40)18-49-29(48)44-31(11-12-31)33(37,38)39/h4-10,13-14,16-17,25,27H,11-12,18H2,1-3H3,(H2,41,43)(H,44,48)/b13-10+/t25-,32-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 704.10 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-[(E)-3,3-dimethylbut-1-enyl]-5-oxoimidazol-1-yl]-2-(4-chloro-3-cyanophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138551821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).