[2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane

C34H40F5N9O4 — CID 142558961

About [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane

[2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane (PubChem CID 142558961) has the molecular formula C34H40F5N9O4 and a molecular weight of 733.74 g/mol. Its IUPAC name is [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane.

Molecular Properties

• Compound Name: [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane
• PubChem CID: 142558961
• Molecular Formula: C34H40F5N9O4
• Molecular Weight: 733.74 g/mol
• Exact Mass: 733.31
• IUPAC Name: [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane
• SMILES: C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)C(COC(=O)NC1(C)CC1)c1ccc(OC(F)(F)F)c(-n2cncn2)c1.CC(C)(C)C
• InChI: InChI=1S/C29H28F5N9O4.C5H12/c1-28(9-10-28)40-27(45)46-14-22(19-7-8-23(47-29(32,33)34)21(11-19)42-16-37-15-39-42)43(26(35)36-2)24(44)18-5-3-17(4-6-18)20-12-38-41(13-20)25(30)31;1-5(2,3)4/h3-8,11-13,15-16,22,25H,9-10,14H2,1-2H3,(H2,35,36)(H,40,45);1-4H3
• InChIKey: IKGRBNJLNWJOTE-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 154.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane?

The IUPAC name of [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane (CID 142558961) is [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane.

What is the SMILES notation for [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane?

The canonical SMILES for [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane is C/N=C(\N)N(C(=O)c1ccc(-c2cnn(C(F)F)c2)cc1)C(COC(=O)NC1(C)CC1)c1ccc(OC(F)(F)F)c(-n2cncn2)c1.CC(C)(C)C.

What is the InChIKey of [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane?

The InChIKey is IKGRBNJLNWJOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N9O4.C5H12/c1-28(9-10-28)40-27(45)46-14-22(19-7-8-23(47-29(32,33)34)21(11-19)42-16-37-15-39-42)43(26(35)36-2)24(44)18-5-3-17(4-6-18)20-12-38-41(13-20)25(30)31;1-5(2,3)4/h3-8,11-13,15-16,22,25H,9-10,14H2,1-2H3,(H2,35,36)(H,40,45);1-4H3.

What are the key properties of [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane?

[2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane has a molecular weight of 733.74 g/mol, XLogP of 6.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-(N'-methylcarbamimidoyl)amino]-2-[3-(1,2,4-triazol-1-yl)-4-(trifluoromethoxy)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate;2,2-dimethylpropane is sourced from PubChem (CID 142558961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).