[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C33H35ClF3N9O3 — CID 139305357

About [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 139305357) has the molecular formula C33H35ClF3N9O3 and a molecular weight of 698.15 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 139305357
• Molecular Formula: C33H35ClF3N9O3
• Molecular Weight: 698.15 g/mol
• Exact Mass: 697.25
• IUPAC Name: [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnccn2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncn[nH]2)c1
• InChI: InChI=1S/C33H35ClF3N9O3/c1-31(2,3)12-13-41-29(38)46(28(47)21-6-4-20(5-7-21)25-17-39-14-15-40-25)26(18-49-30(48)44-32(10-11-32)33(35,36)37)22-8-9-24(34)23(16-22)27-42-19-43-45-27/h4-9,14-17,19,26H,10-13,18H2,1-3H3,(H2,38,41)(H,44,48)(H,42,43,45)/t26-/m1/s1
• InChIKey: MZIZJJRXJVOBTD-AREMUKBSSA-N
• XLogP: 6.34
• TPSA: 164.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.15
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305357) is [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnccn2)cc1)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncn[nH]2)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is MZIZJJRXJVOBTD-AREMUKBSSA-N. The full InChI is InChI=1S/C33H35ClF3N9O3/c1-31(2,3)12-13-41-29(38)46(28(47)21-6-4-20(5-7-21)25-17-39-14-15-40-25)26(18-49-30(48)44-32(10-11-32)33(35,36)37)22-8-9-24(34)23(16-22)27-42-19-43-45-27/h4-9,14-17,19,26H,10-13,18H2,1-3H3,(H2,38,41)(H,44,48)(H,42,43,45)/t26-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 698.15 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-[[N'-(3,3-dimethylbutyl)carbamimidoyl]-(4-pyrazin-2-ylbenzoyl)amino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139305357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).