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

C34H30ClF7N10O3 — CID 138551940

About [(2S)-2-[(4R)-2-amino-4-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 138551940) has the molecular formula C34H30ClF7N10O3 and a molecular weight of 795.12 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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: 138551940
• Molecular Formula: C34H30ClF7N10O3
• Molecular Weight: 795.12 g/mol
• Exact Mass: 794.21
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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[C@H](CC#N)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C34H30ClF7N10O3/c1-18(8-11-43)13-33(22-5-2-19(3-6-22)21-14-46-50(15-21)29(38)39)28(53)51(30(44)48-33)25(16-55-31(54)49-32(9-10-32)34(40,41)42)20-4-7-23(35)24(12-20)52-27(26(36)37)45-17-47-52/h2-7,12,14-15,17-18,25-26,29H,8-10,13,16H2,1H3,(H2,44,48)(H,49,54)/t18-,25-,33-/m1/s1
• InChIKey: DVMRJJTXXYCAMY-YDDRRGFYSA-N
• XLogP: 6.97
• TPSA: 169.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.12
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138551940) is [(2S)-2-[(4R)-2-amino-4-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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[C@H](CC#N)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 DVMRJJTXXYCAMY-YDDRRGFYSA-N. The full InChI is InChI=1S/C34H30ClF7N10O3/c1-18(8-11-43)13-33(22-5-2-19(3-6-22)21-14-46-50(15-21)29(38)39)28(53)51(30(44)48-33)25(16-55-31(54)49-32(9-10-32)34(40,41)42)20-4-7-23(35)24(12-20)52-27(26(36)37)45-17-47-52/h2-7,12,14-15,17-18,25-26,29H,8-10,13,16H2,1H3,(H2,44,48)(H,49,54)/t18-,25-,33-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 795.12 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[(2S)-3-cyano-2-methylpropyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-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 138551940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).