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

C22H25F4N5O3 — CID 166193207

IUPAC5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCN(Cc3cnc4n[nH]c(C)c4c3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN5O.C2HF3O2/c1-14-17-9-16(11-22-20(17)24-23-14)13-26-7-5-25(6-8-26)12-15-3-4-19(27-2)18(21)10-15;3-2(4,5)1(6)7/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,22,23,24);(H,6,7)
InChIKeyPEMMTPNUDMFSEO-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.37
Rot. Bonds5

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

5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 166193207) has the molecular formula C22H25F4N5O3 and a molecular weight of 483.47 g/mol. Its IUPAC name is 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID166193207
Molecular FormulaC22H25F4N5O3
Molecular Weight483.47 g/mol
Exact Mass483.19
IUPAC Name5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCN(Cc3cnc4n[nH]c(C)c4c3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN5O.C2HF3O2/c1-14-17-9-16(11-22-20(17)24-23-14)13-26-7-5-25(6-8-26)12-15-3-4-19(27-2)18(21)10-15;3-2(4,5)1(6)7/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,22,23,24);(H,6,7)
InChIKeyPEMMTPNUDMFSEO-UHFFFAOYSA-N
XLogP3.37
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
N-benzyl-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33069859
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 31329220
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 56814595
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 32767746
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCN(Cc3cnc4n[nH]c(C)c4c3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is PEMMTPNUDMFSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O.C2HF3O2/c1-14-17-9-16(11-22-20(17)24-23-14)13-26-7-5-25(6-8-26)12-15-3-4-19(27-2)18(21)10-15;3-2(4,5)1(6)7/h3-4,9-11H,5-8,12-13H2,1-2H3,(H,22,23,24);(H,6,7).
What are the key properties of 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 483.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166193207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).