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

C35H33ClF7N9O3 — CID 138552426

About [(2S)-2-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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 138552426) has the molecular formula C35H33ClF7N9O3 and a molecular weight of 796.15 g/mol. Its IUPAC name is [(2S)-2-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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: 138552426
• Molecular Formula: C35H33ClF7N9O3
• Molecular Weight: 796.15 g/mol
• Exact Mass: 795.23
• IUPAC Name: [(2S)-2-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: C=C(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(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C35H33ClF7N9O3/c1-18(32(2,3)4)34(22-8-5-19(6-9-22)21-14-46-50(15-21)29(39)40)28(53)51(30(44)48-34)25(16-55-31(54)49-33(11-12-33)35(41,42)43)20-7-10-23(36)24(13-20)52-27(26(37)38)45-17-47-52/h5-10,13-15,17,25-26,29H,1,11-12,16H2,2-4H3,(H2,44,48)(H,49,54)/t25-,34-/m1/s1
• InChIKey: KMICLDTUEOQUAO-QCBOHVIISA-N
• XLogP: 7.63
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.15
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552426) is [(2S)-2-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is C=C(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(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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 KMICLDTUEOQUAO-QCBOHVIISA-N. The full InChI is InChI=1S/C35H33ClF7N9O3/c1-18(32(2,3)4)34(22-8-5-19(6-9-22)21-14-46-50(15-21)29(39)40)28(53)51(30(44)48-34)25(16-55-31(54)49-33(11-12-33)35(41,42)43)20-7-10-23(36)24(13-20)52-27(26(37)38)45-17-47-52/h5-10,13-15,17,25-26,29H,1,11-12,16H2,2-4H3,(H2,44,48)(H,49,54)/t25-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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-[(4S)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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 796.15 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 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-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(3,3-dimethylbut-1-en-2-yl)-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 138552426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).