6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

C23H18FN5O — CID 73293716

IUPAC6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
SMILESCOc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C23H18FN5O/c1-14(15-5-7-19-16(12-15)4-3-11-25-19)23-27-26-22-10-8-20(28-29(22)23)17-6-9-21(30-2)18(24)13-17/h3-14H,1-2H3/t14-/m0/s1
InChIKeyNATHIBVZOPQYLV-AWEZNQCLSA-N
MW399.43 g/mol
LogP4.64
Rot. Bonds4

About 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline

6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline (PubChem CID 73293716) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline.

Molecular Properties

Compound Name6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
PubChem CID73293716
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline
SMILESCOc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C23H18FN5O/c1-14(15-5-7-19-16(12-15)4-3-11-25-19)23-27-26-22-10-8-20(28-29(22)23)17-6-9-21(30-2)18(24)13-17/h3-14H,1-2H3/t14-/m0/s1
InChIKeyNATHIBVZOPQYLV-AWEZNQCLSA-N
XLogP4.64
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The IUPAC name of 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline (CID 73293716) is 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline.
What is the SMILES notation for 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The canonical SMILES for 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline is COc1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1F.
What is the InChIKey of 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
The InChIKey is NATHIBVZOPQYLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-14(15-5-7-19-16(12-15)4-3-11-25-19)23-27-26-22-10-8-20(28-29(22)23)17-6-9-21(30-2)18(24)13-17/h3-14H,1-2H3/t14-/m0/s1.
What are the key properties of 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline?
6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline has a molecular weight of 399.43 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[6-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]quinoline is sourced from PubChem (CID 73293716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).