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

C36H35ClF7N9O3 — CID 138551790

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

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138551790) has the molecular formula C36H35ClF7N9O3 and a molecular weight of 810.17 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138551790
• Molecular Formula: C36H35ClF7N9O3
• Molecular Weight: 810.17 g/mol
• Exact Mass: 809.24
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)c(F)c2F)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
• InChI: InChI=1S/C36H35ClF7N9O3/c1-33(2,3)16-35(23-8-7-21(26(38)27(23)39)19-13-47-51(14-19)20-5-6-20)29(54)52(31(45)49-35)25(15-56-32(55)50-34(10-11-34)36(42,43)44)18-4-9-24(37)22(12-18)28-46-17-48-53(28)30(40)41/h4,7-9,12-14,17,20,25,30H,5-6,10-11,15-16H2,1-3H3,(H2,45,49)(H,50,55)/t25-,35-/m1/s1
• InChIKey: OFOCPMHFCFICDP-XKWLHOGNSA-N
• XLogP: 7.82
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.17
LogP ≤ 5	7.82
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-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551790) is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)c(F)c2F)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O.

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

The InChIKey is OFOCPMHFCFICDP-XKWLHOGNSA-N. The full InChI is InChI=1S/C36H35ClF7N9O3/c1-33(2,3)16-35(23-8-7-21(26(38)27(23)39)19-13-47-51(14-19)20-5-6-20)29(54)52(31(45)49-35)25(15-56-32(55)50-34(10-11-34)36(42,43)44)18-4-9-24(37)22(12-18)28-46-17-48-53(28)30(40)41/h4,7-9,12-14,17,20,25,30H,5-6,10-11,15-16H2,1-3H3,(H2,45,49)(H,50,55)/t25-,35-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 810.17 g/mol, XLogP of 7.82, 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-cyclopropylpyrazol-4-yl)-2,3-difluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138551790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).