N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide

C40H26F7N10O4+ — CID 123246093

About N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide

N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (PubChem CID 123246093) has the molecular formula C40H26F7N10O4+ and a molecular weight of 843.70 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
• PubChem CID: 123246093
• Molecular Formula: C40H26F7N10O4+
• Molecular Weight: 843.70 g/mol
• Exact Mass: 843.20
• IUPAC Name: N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
• SMILES: Cc1cc(C[n+]2cc(C(=O)Nc3ccncc3F)c3nc(-c4ccccc4OC(F)(F)F)ccn32)cc(NC(=O)c2cnn3ccc(-c4ccccc4OC(F)(F)F)nc23)n1
• InChI: InChI=1S/C40H25F7N10O4/c1-22-16-23(17-34(50-22)54-37(58)26-18-49-56-14-11-29(51-35(26)56)24-6-2-4-8-32(24)60-39(42,43)44)20-55-21-27(38(59)53-31-10-13-48-19-28(31)41)36-52-30(12-15-57(36)55)25-7-3-5-9-33(25)61-40(45,46)47/h2-19,21H,20H2,1H3,(H-,48,50,53,54,58,59)/p+1
• InChIKey: KLGQBUUNTIKTBZ-UHFFFAOYSA-O
• XLogP: 7.59
• TPSA: 153.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.70
LogP ≤ 5	7.59
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-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?

The IUPAC name of N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (CID 123246093) is N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?

The canonical SMILES for N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is Cc1cc(C[n+]2cc(C(=O)Nc3ccncc3F)c3nc(-c4ccccc4OC(F)(F)F)ccn32)cc(NC(=O)c2cnn3ccc(-c4ccccc4OC(F)(F)F)nc23)n1.

What is the InChIKey of N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?

The InChIKey is KLGQBUUNTIKTBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H25F7N10O4/c1-22-16-23(17-34(50-22)54-37(58)26-18-49-56-14-11-29(51-35(26)56)24-6-2-4-8-32(24)60-39(42,43)44)20-55-21-27(38(59)53-31-10-13-48-19-28(31)41)36-52-30(12-15-57(36)55)25-7-3-5-9-33(25)61-40(45,46)47/h2-19,21H,20H2,1H3,(H-,48,50,53,54,58,59)/p+1.

What are the key properties of N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?

N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide has a molecular weight of 843.70 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-pyridinyl)-1-[[2-methyl-6-[[5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]methyl]-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is sourced from PubChem (CID 123246093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).