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

C40H27F7N11O4+ — CID 123467870

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

N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (PubChem CID 123467870) has the molecular formula C40H27F7N11O4+ and a molecular weight of 858.71 g/mol. Its IUPAC name is N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
• PubChem CID: 123467870
• Molecular Formula: C40H27F7N11O4+
• Molecular Weight: 858.71 g/mol
• Exact Mass: 858.21
• IUPAC Name: N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
• SMILES: Cc1cnc(NC(=O)c2c[n+](Cc3cnc(NC(=O)c4cnn5ccc(-c6ccccc6OC(F)(F)F)nc45)c(C)n3)n3ccc(-c4ccccc4OC(F)(F)F)nc23)c(F)c1
• InChI: InChI=1S/C40H26F7N11O4/c1-21-15-28(41)34(48-16-21)55-38(60)27-20-56(58-14-12-30(53-36(27)58)25-8-4-6-10-32(25)62-40(45,46)47)19-23-17-49-33(22(2)51-23)54-37(59)26-18-50-57-13-11-29(52-35(26)57)24-7-3-5-9-31(24)61-39(42,43)44/h3-18,20H,19H2,1-2H3,(H-,48,49,54,55,59,60)/p+1
• InChIKey: HWLHBWKXDKKLIQ-UHFFFAOYSA-O
• XLogP: 7.29
• TPSA: 166.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (CID 123467870) is N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

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

The canonical SMILES for N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is Cc1cnc(NC(=O)c2c[n+](Cc3cnc(NC(=O)c4cnn5ccc(-c6ccccc6OC(F)(F)F)nc45)c(C)n3)n3ccc(-c4ccccc4OC(F)(F)F)nc23)c(F)c1.

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

The InChIKey is HWLHBWKXDKKLIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H26F7N11O4/c1-21-15-28(41)34(48-16-21)55-38(60)27-20-56(58-14-12-30(53-36(27)58)25-8-4-6-10-32(25)62-40(45,46)47)19-23-17-49-33(22(2)51-23)54-37(59)26-18-50-57-13-11-29(52-35(26)57)24-7-3-5-9-31(24)61-39(42,43)44/h3-18,20H,19H2,1-2H3,(H-,48,49,54,55,59,60)/p+1.

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

N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide has a molecular weight of 858.71 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-5-methyl-2-pyridinyl)-1-[[6-methyl-5-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazin-2-yl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is sourced from PubChem (CID 123467870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).