5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid

C45H39F6N9O3 — CID 159797616

IUPAC5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid
SMILESCCc1[nH]nc2nc(-c3cc(CC(=O)c4cccc(C(F)(F)F)c4)cnc3C)ccc12.CCc1[nH]nc2nc(-c3cc(N)cnc3C)ccc12.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O.C14H15N5.C8H5F3O2/c1-3-19-17-7-8-20(28-22(17)30-29-19)18-9-14(12-27-13(18)2)10-21(31)15-5-4-6-16(11-15)23(24,25)26;1-3-12-10-4-5-13(17-14(10)19-18-12)11-6-9(15)7-16-8(11)2;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h4-9,11-12H,3,10H2,1-2H3,(H,28,29,30);4-7H,3,15H2,1-2H3,(H,17,18,19);1-4H,(H,12,13)
InChIKeyNJJIKFUSZRWOGK-UHFFFAOYSA-N
MW867.86 g/mol
LogP10.21
Rot. Bonds8

About 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid

5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid (PubChem CID 159797616) has the molecular formula C45H39F6N9O3 and a molecular weight of 867.86 g/mol. Its IUPAC name is 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid
PubChem CID159797616
Molecular FormulaC45H39F6N9O3
Molecular Weight867.86 g/mol
Exact Mass867.31
IUPAC Name5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid
SMILESCCc1[nH]nc2nc(-c3cc(CC(=O)c4cccc(C(F)(F)F)c4)cnc3C)ccc12.CCc1[nH]nc2nc(-c3cc(N)cnc3C)ccc12.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O.C14H15N5.C8H5F3O2/c1-3-19-17-7-8-20(28-22(17)30-29-19)18-9-14(12-27-13(18)2)10-21(31)15-5-4-6-16(11-15)23(24,25)26;1-3-12-10-4-5-13(17-14(10)19-18-12)11-6-9(15)7-16-8(11)2;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h4-9,11-12H,3,10H2,1-2H3,(H,28,29,30);4-7H,3,15H2,1-2H3,(H,17,18,19);1-4H,(H,12,13)
InChIKeyNJJIKFUSZRWOGK-UHFFFAOYSA-N
XLogP10.21
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.86
LogP ≤ 510.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

3-(8-(6-(3,5-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525361
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711
3-(8-(6-(3-Aza-bicyclo[3.1.0]hexan-3-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525713
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-[8-[[6-(3,3-Dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71526262
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263
3-(8-(6-(4,4-Dimethylpiperidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 86682734
4-[3-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-9H-pyrrolo[2,3-b:5,4-c']dipyridin-4-yl]benzoic acid
CID 68162498
6-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]pyridin-3-yl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 69162161
4-[5-[(4,5-dimethyl-1H-pyrazole-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzoic acid
CID 90240703

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid (CID 159797616) is 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid is CCc1[nH]nc2nc(-c3cc(CC(=O)c4cccc(C(F)(F)F)c4)cnc3C)ccc12.CCc1[nH]nc2nc(-c3cc(N)cnc3C)ccc12.O=C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid?
The InChIKey is NJJIKFUSZRWOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O.C14H15N5.C8H5F3O2/c1-3-19-17-7-8-20(28-22(17)30-29-19)18-9-14(12-27-13(18)2)10-21(31)15-5-4-6-16(11-15)23(24,25)26;1-3-12-10-4-5-13(17-14(10)19-18-12)11-6-9(15)7-16-8(11)2;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h4-9,11-12H,3,10H2,1-2H3,(H,28,29,30);4-7H,3,15H2,1-2H3,(H,17,18,19);1-4H,(H,12,13).
What are the key properties of 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid?
5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid has a molecular weight of 867.86 g/mol, XLogP of 10.21, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methylpyridin-3-amine;2-[5-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-6-yl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159797616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).