N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide

C33H39F6N12O2+ — CID 137133778

About N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide

N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide (PubChem CID 137133778) has the molecular formula C33H39F6N12O2+ and a molecular weight of 749.75 g/mol. Its IUPAC name is N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide
• PubChem CID: 137133778
• Molecular Formula: C33H39F6N12O2+
• Molecular Weight: 749.75 g/mol
• Exact Mass: 749.32
• IUPAC Name: N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)N/C(=N\CC(C)(C)C)Nc2cc(C(F)(F)F)[nH][n+]2CC(C)(C)/N=C(/NC(=O)c2ccnc(C)c2)Nc2cc(C(F)(F)F)[nH]n2)ccn1
• InChI: InChI=1S/C33H38F6N12O2/c1-18-12-20(8-10-40-18)26(52)45-28(42-16-30(3,4)5)44-25-15-23(33(37,38)39)50-51(25)17-31(6,7)47-29(43-24-14-22(48-49-24)32(34,35)36)46-27(53)21-9-11-41-19(2)13-21/h8-15H,16-17H2,1-7H3,(H5,40,41,42,43,44,45,46,47,48,49,50,52,53)/p+1
• InChIKey: JYZLAABJVBQANN-UHFFFAOYSA-O
• XLogP: 5.39
• TPSA: 181.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.75
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide?

The IUPAC name of N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide (CID 137133778) is N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide?

The canonical SMILES for N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide is Cc1cc(C(=O)N/C(=N\CC(C)(C)C)Nc2cc(C(F)(F)F)[nH][n+]2CC(C)(C)/N=C(/NC(=O)c2ccnc(C)c2)Nc2cc(C(F)(F)F)[nH]n2)ccn1.

What is the InChIKey of N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide?

The InChIKey is JYZLAABJVBQANN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H38F6N12O2/c1-18-12-20(8-10-40-18)26(52)45-28(42-16-30(3,4)5)44-25-15-23(33(37,38)39)50-51(25)17-31(6,7)47-29(43-24-14-22(48-49-24)32(34,35)36)46-27(53)21-9-11-41-19(2)13-21/h8-15H,16-17H2,1-7H3,(H5,40,41,42,43,44,45,46,47,48,49,50,52,53)/p+1.

What are the key properties of N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide?

N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide has a molecular weight of 749.75 g/mol, XLogP of 5.39, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[1-[3-[[N'-(2,2-dimethylpropyl)-N-(2-methylpyridine-4-carbonyl)carbamimidoyl]amino]-5-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]-2-methylpropan-2-yl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 137133778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).