[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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

C37H38ClF7N8O3 — CID 138551899

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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 138551899) has the molecular formula C37H38ClF7N8O3 and a molecular weight of 811.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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: 138551899
• Molecular Formula: C37H38ClF7N8O3
• Molecular Weight: 811.20 g/mol
• Exact Mass: 810.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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
• SMILES: C=C1CC=C(c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC4(C(F)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)cc2)N(C(F)F)C1
• InChI: InChI=1S/C37H38ClF7N8O3/c1-20-5-12-25(51(16-20)31(41)42)21-6-9-23(10-7-21)36(18-34(2,3)4)30(54)52(32(46)49-36)27(17-56-33(55)50-35(13-14-35)37(43,44)45)22-8-11-24(38)26(15-22)53-29(28(39)40)47-19-48-53/h6-12,15,19,27-28,31H,1,5,13-14,16-18H2,2-4H3,(H2,46,49)(H,50,55)/t27-,36-/m1/s1
• InChIKey: ZGNYCFCFHSPYHY-CXNHSUMOSA-N
• XLogP: 8.03
• TPSA: 130.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.20
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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 138551899) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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 C=C1CC=C(c2ccc([C@@]3(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC4(C(F)(F)F)CC4)c4ccc(Cl)c(-n5ncnc5C(F)F)c4)C3=O)cc2)N(C(F)F)C1.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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 ZGNYCFCFHSPYHY-CXNHSUMOSA-N. The full InChI is InChI=1S/C37H38ClF7N8O3/c1-20-5-12-25(51(16-20)31(41)42)21-6-9-23(10-7-21)36(18-34(2,3)4)30(54)52(32(46)49-36)27(17-56-33(55)50-35(13-14-35)37(43,44)45)22-8-11-24(38)26(15-22)53-29(28(39)40)47-19-48-53/h6-12,15,19,27-28,31H,1,5,13-14,16-18H2,2-4H3,(H2,46,49)(H,50,55)/t27-,36-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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 811.20 g/mol, XLogP of 8.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)-3-methylidene-2,4-dihydropyridin-6-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 138551899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).