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

C27H25FN8O — CID 126484383

IUPAC3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol
SMILESOc1cccc(N2CCN(Cc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)CC2)c1
InChIInChI=1S/C27H25FN8O/c28-22-17-29-10-7-23(22)31-27-25-19(8-11-36(25)33-26(32-27)24-6-1-2-9-30-24)18-34-12-14-35(15-13-34)20-4-3-5-21(37)16-20/h1-11,16-17,37H,12-15,18H2,(H,29,31,32,33)
InChIKeyMOIOXFPYLVZEQP-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.10
Rot. Bonds6

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

3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol (PubChem CID 126484383) has the molecular formula C27H25FN8O and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol
PubChem CID126484383
Molecular FormulaC27H25FN8O
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC Name3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol
SMILESOc1cccc(N2CCN(Cc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)CC2)c1
InChIInChI=1S/C27H25FN8O/c28-22-17-29-10-7-23(22)31-27-25-19(8-11-36(25)33-26(32-27)24-6-1-2-9-30-24)18-34-12-14-35(15-13-34)20-4-3-5-21(37)16-20/h1-11,16-17,37H,12-15,18H2,(H,29,31,32,33)
InChIKeyMOIOXFPYLVZEQP-UHFFFAOYSA-N
XLogP4.10
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol?
The IUPAC name of 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol (CID 126484383) is 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol?
The canonical SMILES for 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol is Oc1cccc(N2CCN(Cc3ccn4nc(-c5ccccn5)nc(Nc5ccncc5F)c34)CC2)c1.
What is the InChIKey of 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol?
The InChIKey is MOIOXFPYLVZEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O/c28-22-17-29-10-7-23(22)31-27-25-19(8-11-36(25)33-26(32-27)24-6-1-2-9-30-24)18-34-12-14-35(15-13-34)20-4-3-5-21(37)16-20/h1-11,16-17,37H,12-15,18H2,(H,29,31,32,33).
What are the key properties of 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol?
3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol has a molecular weight of 496.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 126484383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).