N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C43H33F6N10O2+ — CID 123775868

IUPACN-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESCc1nccc(NC(=O)c2c(C)n(Cc3cncc(NC(=O)c4c(C)nn5ccc(-c6ccccc6C(F)(F)F)nc45)c3)[n+]3ccc(-c4ccccc4C(F)(F)F)nc23)c1C
InChIInChI=1S/C43H32F6N10O2/c1-23-24(2)51-16-13-33(23)55-41(61)37-26(4)59(58-18-15-35(54-39(37)58)30-10-6-8-12-32(30)43(47,48)49)22-27-19-28(21-50-20-27)52-40(60)36-25(3)56-57-17-14-34(53-38(36)57)29-9-5-7-11-31(29)42(44,45)46/h5-21H,22H2,1-4H3,(H-,51,52,55,60,61)/p+1
InChIKeyHBCFYOLLYDENNS-UHFFFAOYSA-O
MW835.79 g/mol
LogP8.61
Rot. Bonds8

About N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 123775868) has the molecular formula C43H33F6N10O2+ and a molecular weight of 835.79 g/mol. Its IUPAC name is N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
PubChem CID123775868
Molecular FormulaC43H33F6N10O2+
Molecular Weight835.79 g/mol
Exact Mass835.27
IUPAC NameN-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
SMILESCc1nccc(NC(=O)c2c(C)n(Cc3cncc(NC(=O)c4c(C)nn5ccc(-c6ccccc6C(F)(F)F)nc45)c3)[n+]3ccc(-c4ccccc4C(F)(F)F)nc23)c1C
InChIInChI=1S/C43H32F6N10O2/c1-23-24(2)51-16-13-33(23)55-41(61)37-26(4)59(58-18-15-35(54-39(37)58)30-10-6-8-12-32(30)43(47,48)49)22-27-19-28(21-50-20-27)52-40(60)36-25(3)56-57-17-14-34(53-38(36)57)29-9-5-7-11-31(29)42(44,45)46/h5-21H,22H2,1-4H3,(H-,51,52,55,60,61)/p+1
InChIKeyHBCFYOLLYDENNS-UHFFFAOYSA-O
XLogP8.61
TPSA136.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.79
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide with MolForge

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Related Compounds

GSK-3|A inhibitor 13
CID 134551592
N-[5-(2-Fluorophenyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]-5-({[(3r,4r)-3-Fluoropiperidin-4-Yl]methyl}amino)pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 71307955
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
Jqez5
CID 121322599
5-amino-N-[3-(2,5-dimethylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063100
5-(2-phenylethylamino)-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58182164
US10774086, Example 7
CID 134551551
US10774086, Example 17
CID 134551553
US10774086, Example 2
CID 134551579
US10774086, Example 13
CID 134551589
US10774086, Example 9
CID 134551591
US10774086, Example 25
CID 134551606

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The IUPAC name of N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 123775868) is N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.
What is the SMILES notation for N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The canonical SMILES for N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is Cc1nccc(NC(=O)c2c(C)n(Cc3cncc(NC(=O)c4c(C)nn5ccc(-c6ccccc6C(F)(F)F)nc45)c3)[n+]3ccc(-c4ccccc4C(F)(F)F)nc23)c1C.
What is the InChIKey of N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
The InChIKey is HBCFYOLLYDENNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H32F6N10O2/c1-23-24(2)51-16-13-33(23)55-41(61)37-26(4)59(58-18-15-35(54-39(37)58)30-10-6-8-12-32(30)43(47,48)49)22-27-19-28(21-50-20-27)52-40(60)36-25(3)56-57-17-14-34(53-38(36)57)29-9-5-7-11-31(29)42(44,45)46/h5-21H,22H2,1-4H3,(H-,51,52,55,60,61)/p+1.
What are the key properties of N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?
N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 835.79 g/mol, XLogP of 8.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-4-pyridinyl)-2-methyl-1-[[5-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]methyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 123775868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).