N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

C21H24F3N5O — CID 86889051

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)CC(F)(F)F)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H24F3N5O/c1-13-10-17(18-14(2)26-28(5)19(18)25-13)20(30)29(12-21(22,23)24)11-15-6-8-16(9-7-15)27(3)4/h6-10H,11-12H2,1-5H3
InChIKeyJORLLPAPEKLJHO-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.86
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 86889051) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID86889051
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)CC(F)(F)F)c2c(C)nn(C)c2n1
InChIInChI=1S/C21H24F3N5O/c1-13-10-17(18-14(2)26-28(5)19(18)25-13)20(30)29(12-21(22,23)24)11-15-6-8-16(9-7-15)27(3)4/h6-10H,11-12H2,1-5H3
InChIKeyJORLLPAPEKLJHO-UHFFFAOYSA-N
XLogP3.86
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621872
1,3,6-trimethyl-N,N-bis(prop-2-enyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 35337685
N-(2,2-dimethylpropyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 86954768
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 31764003
N-(2-aminoethyl)-1,3,6-trimethyl-N-(2-phenylethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 120884432
N,1,3-trimethyl-6-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55502784
2-[2-methoxyethyl-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]acetic acid
CID 119189354
N-[(3-fluorophenyl)methyl]-1,3,6-trimethyl-N-(oxolan-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 49337892
N-benzyl-6-cyclopropyl-1,3-dimethyl-N-propylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 31741626
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 56801300
N-[[4-(dimethylamino)phenyl]methyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 126800660
1,3,6-trimethyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 86934701

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (CID 86889051) is N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)CC(F)(F)F)c2c(C)nn(C)c2n1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is JORLLPAPEKLJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-13-10-17(18-14(2)26-28(5)19(18)25-13)20(30)29(12-21(22,23)24)11-15-6-8-16(9-7-15)27(3)4/h6-10H,11-12H2,1-5H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-1,3,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 86889051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).