[(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate

C33H36ClF4N9O3 — CID 139304793

About [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate

[(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate (PubChem CID 139304793) has the molecular formula C33H36ClF4N9O3 and a molecular weight of 718.16 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate
• PubChem CID: 139304793
• Molecular Formula: C33H36ClF4N9O3
• Molecular Weight: 718.16 g/mol
• Exact Mass: 717.26
• IUPAC Name: [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate
• SMILES: CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1CC1)c1ccc(Cl)c(-c2ncn(C(F)F)n2)c1
• InChI: InChI=1S/C33H36ClF4N9O3/c1-33(2,3)12-13-40-31(39)47(28(48)20-6-4-19(5-7-20)22-15-42-45(16-22)29(35)36)26(17-50-32(49)43-23-9-10-23)21-8-11-25(34)24(14-21)27-41-18-46(44-27)30(37)38/h4-8,11,14-16,18,23,26,29-30H,9-10,12-13,17H2,1-3H3,(H2,39,40)(H,43,49)/t26-/m1/s1
• InChIKey: HMELWYCCGJRYIA-AREMUKBSSA-N
• XLogP: 7.08
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.16
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate (CID 139304793) is [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate is CC(C)(C)CC/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)[C@H](COC(=O)NC1CC1)c1ccc(Cl)c(-c2ncn(C(F)F)n2)c1.

What is the InChIKey of [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

The InChIKey is HMELWYCCGJRYIA-AREMUKBSSA-N. The full InChI is InChI=1S/C33H36ClF4N9O3/c1-33(2,3)12-13-40-31(39)47(28(48)20-6-4-19(5-7-20)22-15-42-45(16-22)29(35)36)26(17-50-32(49)43-23-9-10-23)21-8-11-25(34)24(14-21)27-41-18-46(44-27)30(37)38/h4-8,11,14-16,18,23,26,29-30H,9-10,12-13,17H2,1-3H3,(H2,39,40)(H,43,49)/t26-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate?

[(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate has a molecular weight of 718.16 g/mol, XLogP of 7.08, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-[1-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 139304793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).