[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate

C33H33ClF7N9O3 — CID 139305622

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate (PubChem CID 139305622) has the molecular formula C33H33ClF7N9O3 and a molecular weight of 772.13 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate
• PubChem CID: 139305622
• Molecular Formula: C33H33ClF7N9O3
• Molecular Weight: 772.13 g/mol
• Exact Mass: 771.23
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)OC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N)C(F)(F)F
• InChI: InChI=1S/C33H33ClF7N9O3/c1-17(33(39,40)41)46-30(52)53-14-24(19-7-10-22(34)23(11-19)50-26(25(35)36)43-16-45-50)49-27(51)32(47-29(49)42,15-31(2,3)4)21-8-5-18(6-9-21)20-12-44-48(13-20)28(37)38/h5-13,16-17,24-25,28H,14-15H2,1-4H3,(H2,42,47)(H,46,52)/t17-,24-,32-/m1/s1
• InChIKey: FNDMBAHDRWSMJJ-LPCVZJFVSA-N
• XLogP: 7.32
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.13
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate (CID 139305622) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate is C[C@@H](NC(=O)OC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1N)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate?

The InChIKey is FNDMBAHDRWSMJJ-LPCVZJFVSA-N. The full InChI is InChI=1S/C33H33ClF7N9O3/c1-17(33(39,40)41)46-30(52)53-14-24(19-7-10-22(34)23(11-19)50-26(25(35)36)43-16-45-50)49-27(51)32(47-29(49)42,15-31(2,3)4)21-8-5-18(6-9-21)20-12-44-48(13-20)28(37)38/h5-13,16-17,24-25,28H,14-15H2,1-4H3,(H2,42,47)(H,46,52)/t17-,24-,32-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-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-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate has a molecular weight of 772.13 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2R)-1,1,1-trifluoropropan-2-yl]carbamate is sourced from PubChem (CID 139305622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).