[1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C21H25F3N6O3 — CID 154924448

IUPAC[1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(CC2CCCN(Cc3cccn3-c3cccnc3)C2)nn1
InChIInChI=1S/C19H24N6O.C2HF3O2/c26-15-17-13-24(22-21-17)12-16-4-2-8-23(11-16)14-19-6-3-9-25(19)18-5-1-7-20-10-18;3-2(4,5)1(6)7/h1,3,5-7,9-10,13,16,26H,2,4,8,11-12,14-15H2;(H,6,7)
InChIKeyUPOPGZVUXWDUMT-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.50
Rot. Bonds6

About [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154924448) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154924448
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name[1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(CC2CCCN(Cc3cccn3-c3cccnc3)C2)nn1
InChIInChI=1S/C19H24N6O.C2HF3O2/c26-15-17-13-24(22-21-17)12-16-4-2-8-23(11-16)14-19-6-3-9-25(19)18-5-1-7-20-10-18;3-2(4,5)1(6)7/h1,3,5-7,9-10,13,16,26H,2,4,8,11-12,14-15H2;(H,6,7)
InChIKeyUPOPGZVUXWDUMT-UHFFFAOYSA-N
XLogP2.50
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154924448) is [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cn(CC2CCCN(Cc3cccn3-c3cccnc3)C2)nn1.
What is the InChIKey of [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is UPOPGZVUXWDUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.C2HF3O2/c26-15-17-13-24(22-21-17)12-16-4-2-8-23(11-16)14-19-6-3-9-25(19)18-5-1-7-20-10-18;3-2(4,5)1(6)7/h1,3,5-7,9-10,13,16,26H,2,4,8,11-12,14-15H2;(H,6,7).
What are the key properties of [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).