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

C40H28F6N11O2+ — CID 123456844

IUPACN-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
SMILESCc1cc(-[n+]2cc(C(=O)Nc3cc(C)nc(C)n3)c3nc(-c4ccccc4C(F)(F)F)ccn32)cc(NC(=O)c2cnn3ccc(-c4ccccc4C(F)(F)F)nc23)n1
InChIInChI=1S/C40H27F6N11O2/c1-21-16-24(18-34(49-21)54-37(58)27-19-47-55-14-12-31(51-35(27)55)25-8-4-6-10-29(25)39(41,42)43)57-20-28(38(59)53-33-17-22(2)48-23(3)50-33)36-52-32(13-15-56(36)57)26-9-5-7-11-30(26)40(44,45)46/h4-20H,1-3H3,(H-,48,49,50,53,54,58,59)/p+1
InChIKeySEVPGXOAPFIBMC-UHFFFAOYSA-O
MW808.73 g/mol
LogP7.64
Rot. Bonds7

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

N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (PubChem CID 123456844) has the molecular formula C40H28F6N11O2+ and a molecular weight of 808.73 g/mol. Its IUPAC name is N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
PubChem CID123456844
Molecular FormulaC40H28F6N11O2+
Molecular Weight808.73 g/mol
Exact Mass808.23
IUPAC NameN-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
SMILESCc1cc(-[n+]2cc(C(=O)Nc3cc(C)nc(C)n3)c3nc(-c4ccccc4C(F)(F)F)ccn32)cc(NC(=O)c2cnn3ccc(-c4ccccc4C(F)(F)F)nc23)n1
InChIInChI=1S/C40H27F6N11O2/c1-21-16-24(18-34(49-21)54-37(58)27-19-47-55-14-12-31(51-35(27)55)25-8-4-6-10-29(25)39(41,42)43)57-20-28(38(59)53-33-17-22(2)48-23(3)50-33)36-52-32(13-15-56(36)57)26-9-5-7-11-30(26)40(44,45)46/h4-20H,1-3H3,(H-,48,49,50,53,54,58,59)/p+1
InChIKeySEVPGXOAPFIBMC-UHFFFAOYSA-O
XLogP7.64
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.73
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 71307955
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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The IUPAC name of N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide (CID 123456844) is N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide.
What is the SMILES notation for N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The canonical SMILES for N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is Cc1cc(-[n+]2cc(C(=O)Nc3cc(C)nc(C)n3)c3nc(-c4ccccc4C(F)(F)F)ccn32)cc(NC(=O)c2cnn3ccc(-c4ccccc4C(F)(F)F)nc23)n1.
What is the InChIKey of N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
The InChIKey is SEVPGXOAPFIBMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H27F6N11O2/c1-21-16-24(18-34(49-21)54-37(58)27-19-47-55-14-12-31(51-35(27)55)25-8-4-6-10-29(25)39(41,42)43)57-20-28(38(59)53-33-17-22(2)48-23(3)50-33)36-52-32(13-15-56(36)57)26-9-5-7-11-30(26)40(44,45)46/h4-20H,1-3H3,(H-,48,49,50,53,54,58,59)/p+1.
What are the key properties of N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide?
N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide has a molecular weight of 808.73 g/mol, XLogP of 7.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylpyrimidin-4-yl)-1-[2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-pyridinyl]-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide is sourced from PubChem (CID 123456844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).