5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

C23H24F3N5O2 — CID 166394504

IUPAC5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]nc2ncc(CN3CCC(c4cccc5[nH]ccc45)CC3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5.C2HF3O2/c1-14-19-11-15(12-23-21(19)25-24-14)13-26-9-6-16(7-10-26)17-3-2-4-20-18(17)5-8-22-20;3-2(4,5)1(6)7/h2-5,8,11-12,16,22H,6-7,9-10,13H2,1H3,(H,23,24,25);(H,6,7)
InChIKeyWZOMBPKRONJZOU-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.76
Rot. Bonds3

About 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 166394504) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID166394504
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]nc2ncc(CN3CCC(c4cccc5[nH]ccc45)CC3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5.C2HF3O2/c1-14-19-11-15(12-23-21(19)25-24-14)13-26-9-6-16(7-10-26)17-3-2-4-20-18(17)5-8-22-20;3-2(4,5)1(6)7/h2-5,8,11-12,16,22H,6-7,9-10,13H2,1H3,(H,23,24,25);(H,6,7)
InChIKeyWZOMBPKRONJZOU-UHFFFAOYSA-N
XLogP4.76
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 166193207
3-[1-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826182
5-[[4-[4-(4-fluorophenyl)triazol-1-yl]piperidin-1-yl]methyl]-2-methylpyrimidine;2,2,2-trifluoroacetic acid
CID 154891013
N'-[2-(1-benzylpyrrolidin-3-yl)-5-methylpyrazol-3-yl]-N-(1H-indol-4-yl)oxamide;2,2,2-trifluoroacetic acid
CID 167756943
1-(1H-indol-4-yloxy)-3-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]propan-2-ol
CID 126807342
4-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 71926934
2-[6-amino-5-(1-benzylpiperidin-4-yl)pyridazin-3-yl]phenol;2,2,2-trifluoroacetic acid
CID 137045898
tert-butyl 3-(1H-indol-4-yl)pyrrolidine-1-carboxylate
CID 169498151
ethyl 2-fluoro-5-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]benzoate
CID 69411468
[3-methyl-1-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120780847
4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid
CID 67162337
N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 53498613

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 166394504) is 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is Cc1[nH]nc2ncc(CN3CCC(c4cccc5[nH]ccc45)CC3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is WZOMBPKRONJZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5.C2HF3O2/c1-14-19-11-15(12-23-21(19)25-24-14)13-26-9-6-16(7-10-26)17-3-2-4-20-18(17)5-8-22-20;3-2(4,5)1(6)7/h2-5,8,11-12,16,22H,6-7,9-10,13H2,1H3,(H,23,24,25);(H,6,7).
What are the key properties of 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 4.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1H-indol-4-yl)piperidin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166394504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).