[(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

C37H39ClF5N9O3 — CID 142558960

About [(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

[(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 (PubChem CID 142558960) has the molecular formula C37H39ClF5N9O3 and a molecular weight of 788.22 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 142558960
• Molecular Formula: C37H39ClF5N9O3
• Molecular Weight: 788.22 g/mol
• Exact Mass: 787.28
• IUPAC Name: [(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
• SMILES: C=C(C(C)(C)C)[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(C3N=CNN3C(F)F)c2)C1=O
• InChI: InChI=1S/C37H39ClF5N9O3/c1-20(34(2,3)4)36(24-8-5-21(6-9-24)23-16-46-50(17-23)25-10-11-25)30(53)51(32(44)48-36)28(18-55-33(54)49-35(13-14-35)37(41,42)43)22-7-12-27(38)26(15-22)29-45-19-47-52(29)31(39)40/h5-9,12,15-17,19,25,28-29,31H,1,10-11,13-14,18H2,2-4H3,(H2,44,48)(H,45,47)(H,49,54)/t28-,29?,36-/m1/s1
• InChIKey: MJUKSIKJEJTNLM-VBTBBFNNSA-N
• XLogP: 7.12
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.22
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=C(C(C)(C)C)[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(C3N=CNN3C(F)F)c2)C1=O.

What is the InChIKey of [(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?

The InChIKey is MJUKSIKJEJTNLM-VBTBBFNNSA-N. The full InChI is InChI=1S/C37H39ClF5N9O3/c1-20(34(2,3)4)36(24-8-5-21(6-9-24)23-16-46-50(17-23)25-10-11-25)30(53)51(32(44)48-36)28(18-55-33(54)49-35(13-14-35)37(41,42)43)22-7-12-27(38)26(15-22)29-45-19-47-52(29)31(39)40/h5-9,12,15-17,19,25,28-29,31H,1,10-11,13-14,18H2,2-4H3,(H2,44,48)(H,45,47)(H,49,54)/t28-,29?,36-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 788.22 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 142558960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).