2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol

C23H25FN8O — CID 126484416

IUPAC2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C23H25FN8O/c24-18-15-25-7-4-19(18)27-23-21-17(16-31-11-9-30(10-12-31)13-14-33)5-8-32(21)29-22(28-23)20-3-1-2-6-26-20/h1-8,15,33H,9-14,16H2,(H,25,27,28,29)
InChIKeyCZVRNUMPJYXLFW-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.18
Rot. Bonds7

About 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol

2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 126484416) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol
PubChem CID126484416
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C23H25FN8O/c24-18-15-25-7-4-19(18)27-23-21-17(16-31-11-9-30(10-12-31)13-14-33)5-8-32(21)29-22(28-23)20-3-1-2-6-26-20/h1-8,15,33H,9-14,16H2,(H,25,27,28,29)
InChIKeyCZVRNUMPJYXLFW-UHFFFAOYSA-N
XLogP2.18
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol (CID 126484416) is 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1.
What is the InChIKey of 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is CZVRNUMPJYXLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c24-18-15-25-7-4-19(18)27-23-21-17(16-31-11-9-30(10-12-31)13-14-33)5-8-32(21)29-22(28-23)20-3-1-2-6-26-20/h1-8,15,33H,9-14,16H2,(H,25,27,28,29).
What are the key properties of 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 448.51 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 126484416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).