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

C₃₅H₃₇ClF₃N₉O₃ — CID 142559064

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

[2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 142559064) has the molecular formula C₃₅H₃₇ClF₃N₉O₃ and a molecular weight of 724.19 g/mol. Its IUPAC name is [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 142559064
• Molecular Formula: C₃₅H₃₇ClF₃N₉O₃
• Molecular Weight: 724.19 g/mol
• Exact Mass: 723.27
• IUPAC Name: [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N(C(COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3cncn3)c2)C1=O
• InChI: InChI=1S/C35H37ClF3N9O3/c1-32(2,3)18-34(24-7-4-21(5-8-24)23-15-42-46(16-23)25-9-10-25)29(49)48(30(40)44-34)28(17-51-31(50)45-33(12-13-33)35(37,38)39)22-6-11-26(36)27(14-22)47-20-41-19-43-47/h4-8,11,14-16,19-20,25,28H,9-10,12-13,17-18H2,1-3H3,(H2,40,44)(H,45,50)/t28?,34-/m1/s1
• InChIKey: MNBCGSRAAVNTCP-UEQQQCIWSA-N
• XLogP: 6.47
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.19
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 142559064) is [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

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

The canonical SMILES for [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N(C(COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3cncn3)c2)C1=O.

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

The InChIKey is MNBCGSRAAVNTCP-UEQQQCIWSA-N. The full InChI is InChI=1S/C35H37ClF3N9O3/c1-32(2,3)18-34(24-7-4-21(5-8-24)23-15-42-46(16-23)25-9-10-25)29(49)48(30(40)44-34)28(17-51-31(50)45-33(12-13-33)35(37,38)39)22-6-11-26(36)27(14-22)47-20-41-19-43-47/h4-8,11,14-16,19-20,25,28H,9-10,12-13,17-18H2,1-3H3,(H2,40,44)(H,45,50)/t28?,34-/m1/s1.

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

[2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 724.19 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 142559064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142559064 — identifiers, structure, computed properties (public domain)

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