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

C36H38ClF6N9O2 — CID 139305362

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

[(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305362) has the molecular formula C36H38ClF6N9O2 and a molecular weight of 778.20 g/mol. Its IUPAC name is [(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-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-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 139305362
• Molecular Formula: C36H38ClF6N9O2
• Molecular Weight: 778.20 g/mol
• Exact Mass: 777.27
• IUPAC Name: [(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@@]1(c2ccc(-c3ccn(C4CC4)n3)cc2F)CN([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C(N)=N1
• InChI: InChI=1S/C36H38ClF6N9O2/c1-33(2,3)17-34(23-8-4-20(14-25(23)38)26-10-13-51(49-26)22-6-7-22)18-50(31(44)47-34)28(16-54-32(53)48-35(11-12-35)36(41,42)43)21-5-9-24(37)27(15-21)52-30(29(39)40)45-19-46-52/h4-5,8-10,13-15,19,22,28-29H,6-7,11-12,16-18H2,1-3H3,(H2,44,47)(H,48,53)/t28-,34+/m1/s1
• InChIKey: XGJWOZKCIYEKBF-MYVCOICNSA-N
• XLogP: 8.02
• TPSA: 128.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.20
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-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-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305362) is [(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-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-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-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-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@@]1(c2ccc(-c3ccn(C4CC4)n3)cc2F)CN([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C(N)=N1.

What is the InChIKey of [(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is XGJWOZKCIYEKBF-MYVCOICNSA-N. The full InChI is InChI=1S/C36H38ClF6N9O2/c1-33(2,3)17-34(23-8-4-20(14-25(23)38)26-10-13-51(49-26)22-6-7-22)18-50(31(44)47-34)28(16-54-32(53)48-35(11-12-35)36(41,42)43)21-5-9-24(37)27(15-21)52-30(29(39)40)45-19-46-52/h4-5,8-10,13-15,19,22,28-29H,6-7,11-12,16-18H2,1-3H3,(H2,44,47)(H,48,53)/t28-,34+/m1/s1.

What are the key properties of [(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-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 778.20 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(5R)-2-amino-5-[4-(1-cyclopropylpyrazol-3-yl)-2-fluorophenyl]-5-(2,2-dimethylpropyl)-4H-imidazol-3-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 139305362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).