N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C25H25F3N6O — CID 46204331

IUPACN-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCNCCc1c(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)nc2n[nH]c(N)c2c1C
InChIInChI=1S/C25H25F3N6O/c1-13-7-8-17(31-24(35)15-5-4-6-16(11-15)25(26,27)28)12-19(13)21-18(9-10-30-3)14(2)20-22(29)33-34-23(20)32-21/h4-8,11-12,30H,9-10H2,1-3H3,(H,31,35)(H3,29,32,33,34)
InChIKeyDBPABRJWJLKZRB-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.86
Rot. Bonds6

About N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46204331) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID46204331
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC NameN-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCNCCc1c(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)nc2n[nH]c(N)c2c1C
InChIInChI=1S/C25H25F3N6O/c1-13-7-8-17(31-24(35)15-5-4-6-16(11-15)25(26,27)28)12-19(13)21-18(9-10-30-3)14(2)20-22(29)33-34-23(20)32-21/h4-8,11-12,30H,9-10H2,1-3H3,(H,31,35)(H3,29,32,33,34)
InChIKeyDBPABRJWJLKZRB-UHFFFAOYSA-N
XLogP4.86
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3-amino-11-methyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-8-yl)-4-methylphenyl]-3-(fluoromethyl)benzamide
CID 70888727
N-[3-(2-aminoquinolin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59437987
2-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 90937276
N-[3-(7-amino-2-oxo-1H-1,6-naphthyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 143032065
N-[4-methyl-3-(5-methyl-2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296506
N-[3-(2,8-dimethyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide;methanamine
CID 143161554
N-[3-[4-amino-2-(2-anilino-2-oxoethyl)-5-fluoroquinazolin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 162767247
N-[4-methyl-3-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 118887175
N-[4-methyl-3-(4-pyrazol-1-ylphenyl)phenyl]-3-(trifluoromethyl)benzamide
CID 46842664
N-[3-[5-cyano-6-(propylamino)-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 130405161
N-(2,2-dimethylpropyl)-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
CID 69031645
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 46204331) is N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CNCCc1c(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)nc2n[nH]c(N)c2c1C.
What is the InChIKey of N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DBPABRJWJLKZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-13-7-8-17(31-24(35)15-5-4-6-16(11-15)25(26,27)28)12-19(13)21-18(9-10-30-3)14(2)20-22(29)33-34-23(20)32-21/h4-8,11-12,30H,9-10H2,1-3H3,(H,31,35)(H3,29,32,33,34).
What are the key properties of N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 482.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-4-methyl-5-[2-(methylamino)ethyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46204331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).