N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide

C38H24F6N11O3+ — CID 123754534

About N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide

N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (PubChem CID 123754534) has the molecular formula C38H24F6N11O3+ and a molecular weight of 796.67 g/mol. Its IUPAC name is N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
• PubChem CID: 123754534
• Molecular Formula: C38H24F6N11O3+
• Molecular Weight: 796.67 g/mol
• Exact Mass: 796.20
• IUPAC Name: N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c[n+](-c3cncc(NC(=O)c4cnn5ccc(-c6ccccc6C(F)(F)F)nc45)c3)n3ccc(-c4ccccc4OC(F)(F)F)nc23)nn1
• InChI: InChI=1S/C38H23F6N11O3/c1-21-10-11-32(52-51-21)50-36(57)27-20-55(54-15-13-30(49-34(27)54)25-7-3-5-9-31(25)58-38(42,43)44)23-16-22(17-45-18-23)47-35(56)26-19-46-53-14-12-29(48-33(26)53)24-6-2-4-8-28(24)37(39,40)41/h2-20H,1H3,(H-,47,50,52,56,57)/p+1
• InChIKey: DGDPVVSGASSRNS-UHFFFAOYSA-O
• XLogP: 6.90
• TPSA: 157.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.67
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?

The IUPAC name of N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (CID 123754534) is N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

What is the SMILES notation for N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?

The canonical SMILES for N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is Cc1ccc(NC(=O)c2c[n+](-c3cncc(NC(=O)c4cnn5ccc(-c6ccccc6C(F)(F)F)nc45)c3)n3ccc(-c4ccccc4OC(F)(F)F)nc23)nn1.

What is the InChIKey of N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?

The InChIKey is DGDPVVSGASSRNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H23F6N11O3/c1-21-10-11-32(52-51-21)50-36(57)27-20-55(54-15-13-30(49-34(27)54)25-7-3-5-9-31(25)58-38(42,43)44)23-16-22(17-45-18-23)47-35(56)26-19-46-53-14-12-29(48-33(26)53)24-6-2-4-8-28(24)37(39,40)41/h2-20H,1H3,(H-,47,50,52,56,57)/p+1.

What are the key properties of N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?

N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide has a molecular weight of 796.67 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is sourced from PubChem (CID 123754534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).