2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol

C22H19FN8O — CID 171060746

IUPAC2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol
SMILESC[C@@H](Nc1ccc2ncc(-c3cn(-c4ccc(N)cc4)nn3)n2n1)c1cc(F)ccc1O
InChIInChI=1S/C22H19FN8O/c1-13(17-10-14(23)2-7-20(17)32)26-21-8-9-22-25-11-19(31(22)28-21)18-12-30(29-27-18)16-5-3-15(24)4-6-16/h2-13,32H,24H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeySODHLOQEQPHWIK-CYBMUJFWSA-N
MW430.45 g/mol
LogP3.58
Rot. Bonds5

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

2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol (PubChem CID 171060746) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol
PubChem CID171060746
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol
SMILESC[C@@H](Nc1ccc2ncc(-c3cn(-c4ccc(N)cc4)nn3)n2n1)c1cc(F)ccc1O
InChIInChI=1S/C22H19FN8O/c1-13(17-10-14(23)2-7-20(17)32)26-21-8-9-22-25-11-19(31(22)28-21)18-12-30(29-27-18)16-5-3-15(24)4-6-16/h2-13,32H,24H2,1H3,(H,26,28)/t13-/m1/s1
InChIKeySODHLOQEQPHWIK-CYBMUJFWSA-N
XLogP3.58
TPSA119.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol?
The IUPAC name of 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol (CID 171060746) is 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol.
What is the SMILES notation for 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol?
The canonical SMILES for 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol is C[C@@H](Nc1ccc2ncc(-c3cn(-c4ccc(N)cc4)nn3)n2n1)c1cc(F)ccc1O.
What is the InChIKey of 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol?
The InChIKey is SODHLOQEQPHWIK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-13(17-10-14(23)2-7-20(17)32)26-21-8-9-22-25-11-19(31(22)28-21)18-12-30(29-27-18)16-5-3-15(24)4-6-16/h2-13,32H,24H2,1H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol?
2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol has a molecular weight of 430.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[3-[1-(4-aminophenyl)triazol-4-yl]imidazo[1,2-b]pyridazin-6-yl]amino]ethyl]-4-fluorophenol is sourced from PubChem (CID 171060746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).