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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Related Compounds

4-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-B][1,2,4]triazin-3-Yl]methyl]phenol
CID 11324689
3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402938
Votoplam
CID 147894286
4-{2-[(6-Methyl[1,2,4]triazolo[4,3-B]pyridazin-8-Yl)amino]ethyl}phenol
CID 86276157
2-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708238
3-[3-(7-Amino-2-phenylpyrazolo[4,3-d]pyrimidin-5-yl)propyl]phenol
CID 118708239
2-Methyl-5-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9794758
2-Methyl-5-(5-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 9859850
2-Methyl-5-(6-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)-phenol
CID 10131256

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).