3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine

C20H21FN8O — CID 171060750

IUPAC3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(F)cc1[C@@H](C)Nc1ccc2ncc(-c3cn(C4CNC4)nn3)n2n1
InChIInChI=1S/C20H21FN8O/c1-12(15-7-13(21)3-4-18(15)30-2)24-19-5-6-20-23-10-17(29(20)26-19)16-11-28(27-25-16)14-8-22-9-14/h3-7,10-12,14,22H,8-9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyWVMFZJKECCJXAY-GFCCVEGCSA-N
MW408.44 g/mol
LogP2.45
Rot. Bonds6

About 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine

3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 171060750) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID171060750
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCOc1ccc(F)cc1[C@@H](C)Nc1ccc2ncc(-c3cn(C4CNC4)nn3)n2n1
InChIInChI=1S/C20H21FN8O/c1-12(15-7-13(21)3-4-18(15)30-2)24-19-5-6-20-23-10-17(29(20)26-19)16-11-28(27-25-16)14-8-22-9-14/h3-7,10-12,14,22H,8-9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyWVMFZJKECCJXAY-GFCCVEGCSA-N
XLogP2.45
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine (CID 171060750) is 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine is COc1ccc(F)cc1[C@@H](C)Nc1ccc2ncc(-c3cn(C4CNC4)nn3)n2n1.
What is the InChIKey of 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is WVMFZJKECCJXAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21FN8O/c1-12(15-7-13(21)3-4-18(15)30-2)24-19-5-6-20-23-10-17(29(20)26-19)16-11-28(27-25-16)14-8-22-9-14/h3-7,10-12,14,22H,8-9H2,1-2H3,(H,24,26)/t12-/m1/s1.
What are the key properties of 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine?
3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 408.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azetidin-3-yl)triazol-4-yl]-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 171060750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).