2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide

C23H23F3N6O — CID 19503993

IUPAC2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCc1cccc(Cn2nc(NC(=O)Cn3nc(C)c4c(C(F)(F)F)cc(C)nc43)cc2C)c1
InChIInChI=1S/C23H23F3N6O/c1-13-6-5-7-17(8-13)11-31-15(3)10-19(30-31)28-20(33)12-32-22-21(16(4)29-32)18(23(24,25)26)9-14(2)27-22/h5-10H,11-12H2,1-4H3,(H,28,30,33)
InChIKeyTUSCLFJVTYDOKE-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.57
Rot. Bonds5

About 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide

2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 19503993) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID19503993
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCc1cccc(Cn2nc(NC(=O)Cn3nc(C)c4c(C(F)(F)F)cc(C)nc43)cc2C)c1
InChIInChI=1S/C23H23F3N6O/c1-13-6-5-7-17(8-13)11-31-15(3)10-19(30-31)28-20(33)12-32-22-21(16(4)29-32)18(23(24,25)26)9-14(2)27-22/h5-10H,11-12H2,1-4H3,(H,28,30,33)
InChIKeyTUSCLFJVTYDOKE-UHFFFAOYSA-N
XLogP4.57
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 19503823
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503986
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503944
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503736
2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19505798
N-(5-chloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503742
2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19482266
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503785
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503718
N-butan-2-yl-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503831
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503995
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19499402

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide (CID 19503993) is 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide is Cc1cccc(Cn2nc(NC(=O)Cn3nc(C)c4c(C(F)(F)F)cc(C)nc43)cc2C)c1.
What is the InChIKey of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is TUSCLFJVTYDOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-13-6-5-7-17(8-13)11-31-15(3)10-19(30-31)28-20(33)12-32-22-21(16(4)29-32)18(23(24,25)26)9-14(2)27-22/h5-10H,11-12H2,1-4H3,(H,28,30,33).
What are the key properties of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 456.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 19503993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).