[5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)

C24H28F9N5O8 — CID 118746985

IUPAC[5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCc3[nH]nc(C(=O)N4CCN(C)CC4)c3C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.3C2HF3O2/c1-13-3-4-14(25-13)11-22-6-5-16-15(12-22)17(20-19-16)18(24)23-9-7-21(2)8-10-23;3*3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3,(H,19,20);3*(H,6,7)
InChIKeyPQHXUAWLICVENX-UHFFFAOYSA-N
MW685.50 g/mol
LogP3.16
Rot. Bonds3

About [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)

[5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118746985) has the molecular formula C24H28F9N5O8 and a molecular weight of 685.50 g/mol. Its IUPAC name is [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID118746985
Molecular FormulaC24H28F9N5O8
Molecular Weight685.50 g/mol
Exact Mass685.18
IUPAC Name[5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCc3[nH]nc(C(=O)N4CCN(C)CC4)c3C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O2.3C2HF3O2/c1-13-3-4-14(25-13)11-22-6-5-16-15(12-22)17(20-19-16)18(24)23-9-7-21(2)8-10-23;3*3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3,(H,19,20);3*(H,6,7)
InChIKeyPQHXUAWLICVENX-UHFFFAOYSA-N
XLogP3.16
TPSA180.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.50
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) (CID 118746985) is [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCc3[nH]nc(C(=O)N4CCN(C)CC4)c3C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is PQHXUAWLICVENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.3C2HF3O2/c1-13-3-4-14(25-13)11-22-6-5-16-15(12-22)17(20-19-16)18(24)23-9-7-21(2)8-10-23;3*3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3,(H,19,20);3*(H,6,7).
What are the key properties of [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
[5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.50 g/mol, XLogP of 3.16, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-methylfuran-2-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).