4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol

C21H22FN7O2 — CID 171060736

IUPAC4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol
SMILESC[C@@H](Nc1ccc2ncc(-c3cn([C@@H]4CC[C@@H](O)C4)nn3)n2n1)c1cc(F)ccc1O
InChIInChI=1S/C21H22FN7O2/c1-12(16-8-13(22)2-5-19(16)31)24-20-6-7-21-23-10-18(29(21)26-20)17-11-28(27-25-17)14-3-4-15(30)9-14/h2,5-8,10-12,14-15,30-31H,3-4,9H2,1H3,(H,24,26)/t12-,14-,15-/m1/s1
InChIKeySLAFFOKWCBLBEQ-BPLDGKMQSA-N
MW423.45 g/mol
LogP3.09
Rot. Bonds5

About 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol

4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol (PubChem CID 171060736) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol
PubChem CID171060736
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol
SMILESC[C@@H](Nc1ccc2ncc(-c3cn([C@@H]4CC[C@@H](O)C4)nn3)n2n1)c1cc(F)ccc1O
InChIInChI=1S/C21H22FN7O2/c1-12(16-8-13(22)2-5-19(16)31)24-20-6-7-21-23-10-18(29(21)26-20)17-11-28(27-25-17)14-3-4-15(30)9-14/h2,5-8,10-12,14-15,30-31H,3-4,9H2,1H3,(H,24,26)/t12-,14-,15-/m1/s1
InChIKeySLAFFOKWCBLBEQ-BPLDGKMQSA-N
XLogP3.09
TPSA113.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol (CID 171060736) is 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol is C[C@@H](Nc1ccc2ncc(-c3cn([C@@H]4CC[C@@H](O)C4)nn3)n2n1)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol?
The InChIKey is SLAFFOKWCBLBEQ-BPLDGKMQSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-12(16-8-13(22)2-5-19(16)31)24-20-6-7-21-23-10-18(29(21)26-20)17-11-28(27-25-17)14-3-4-15(30)9-14/h2,5-8,10-12,14-15,30-31H,3-4,9H2,1H3,(H,24,26)/t12-,14-,15-/m1/s1.
What are the key properties of 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol?
4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol has a molecular weight of 423.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1R)-1-[[3-[1-[(1R,3R)-3-hydroxycyclopentyl]triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 171060736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).