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

C40H26F8N11O2+ — CID 123848957

IUPACN-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
SMILESCc1nc(NC(=O)c2c(C)nn3ccc(-c4ccccc4C(F)(F)F)nc23)cc(-[n+]2c(C)c(C(=O)Nc3ncc(F)cc3F)c3nc(-c4ccccc4C(F)(F)F)ccn32)n1
InChIInChI=1S/C40H25F8N11O2/c1-19-32(35-52-28(12-14-57(35)56-19)23-8-4-6-10-25(23)39(43,44)45)37(60)54-30-17-31(51-21(3)50-30)59-20(2)33(38(61)55-34-27(42)16-22(41)18-49-34)36-53-29(13-15-58(36)59)24-9-5-7-11-26(24)40(46,47)48/h4-18H,1-3H3,(H-,49,50,51,54,55,60,61)/p+1
InChIKeyFJEHGMAEZUCORQ-UHFFFAOYSA-O
MW844.71 g/mol
LogP7.92
Rot. Bonds7

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

N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (PubChem CID 123848957) has the molecular formula C40H26F8N11O2+ and a molecular weight of 844.71 g/mol. Its IUPAC name is N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
PubChem CID123848957
Molecular FormulaC40H26F8N11O2+
Molecular Weight844.71 g/mol
Exact Mass844.21
IUPAC NameN-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
SMILESCc1nc(NC(=O)c2c(C)nn3ccc(-c4ccccc4C(F)(F)F)nc23)cc(-[n+]2c(C)c(C(=O)Nc3ncc(F)cc3F)c3nc(-c4ccccc4C(F)(F)F)ccn32)n1
InChIInChI=1S/C40H25F8N11O2/c1-19-32(35-52-28(12-14-57(35)56-19)23-8-4-6-10-25(23)39(43,44)45)37(60)54-30-17-31(51-21(3)50-30)59-20(2)33(38(61)55-34-27(42)16-22(41)18-49-34)36-53-29(13-15-58(36)59)24-9-5-7-11-26(24)40(46,47)48/h4-18H,1-3H3,(H-,49,50,51,54,55,60,61)/p+1
InChIKeyFJEHGMAEZUCORQ-UHFFFAOYSA-O
XLogP7.92
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.71
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide with MolForge

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Related Compounds

[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamic acid
CID 123391936
N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 86897229
N-(3,5-difluoro-2-pyridinyl)benzamide
CID 53404764
2,8-dimethyl-N-prop-1-en-2-yl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 144734827
7-methyl-N-pyridin-2-yl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 71525492
8-methyl-N-(2-oxo-1H-pyrimidin-6-yl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 144734844
N-(5-fluoro-3-pyridinyl)-2-methyl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71526670
2,6-dimethyl-4-(6-methyl-3-pyridinyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 167141010
methyl 2-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 82567017
8-methyl-N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 78098431
N-(2-methyltriazol-4-yl)-2-[3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]acetamide
CID 46996351
2-methyl-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 112694386

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The IUPAC name of N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (CID 123848957) is N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The canonical SMILES for N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is Cc1nc(NC(=O)c2c(C)nn3ccc(-c4ccccc4C(F)(F)F)nc23)cc(-[n+]2c(C)c(C(=O)Nc3ncc(F)cc3F)c3nc(-c4ccccc4C(F)(F)F)ccn32)n1.
What is the InChIKey of N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The InChIKey is FJEHGMAEZUCORQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H25F8N11O2/c1-19-32(35-52-28(12-14-57(35)56-19)23-8-4-6-10-25(23)39(43,44)45)37(60)54-30-17-31(51-21(3)50-30)59-20(2)33(38(61)55-34-27(42)16-22(41)18-49-34)36-53-29(13-15-58(36)59)24-9-5-7-11-26(24)40(46,47)48/h4-18H,1-3H3,(H-,49,50,51,54,55,60,61)/p+1.
What are the key properties of N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide has a molecular weight of 844.71 g/mol, XLogP of 7.92, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-pyridinyl)-2-methyl-1-[2-methyl-6-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrimidin-4-yl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is sourced from PubChem (CID 123848957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).