4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one

C27H32FN7O3 — CID 156699299

IUPAC4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one
SMILESCOCOc1cc(-c2ccn(C)c(=O)c2)ccc1-c1cc2nnn([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)c2nn1
InChIInChI=1S/C27H32FN7O3/c1-26(2)14-21(24(28)27(3,4)32-26)35-25-20(30-33-35)13-19(29-31-25)18-8-7-16(11-22(18)38-15-37-6)17-9-10-34(5)23(36)12-17/h7-13,21,24,32H,14-15H2,1-6H3/t21-,24-/m0/s1
InChIKeyOYKRSGXYQFCZOK-URXFXBBRSA-N
MW521.60 g/mol
LogP3.67
Rot. Bonds6

About 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one

4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one (PubChem CID 156699299) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one
PubChem CID156699299
Molecular FormulaC27H32FN7O3
Molecular Weight521.60 g/mol
Exact Mass521.26
IUPAC Name4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one
SMILESCOCOc1cc(-c2ccn(C)c(=O)c2)ccc1-c1cc2nnn([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)c2nn1
InChIInChI=1S/C27H32FN7O3/c1-26(2)14-21(24(28)27(3,4)32-26)35-25-20(30-33-35)13-19(29-31-25)18-8-7-16(11-22(18)38-15-37-6)17-9-10-34(5)23(36)12-17/h7-13,21,24,32H,14-15H2,1-6H3/t21-,24-/m0/s1
InChIKeyOYKRSGXYQFCZOK-URXFXBBRSA-N
XLogP3.67
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one (CID 156699299) is 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one is COCOc1cc(-c2ccn(C)c(=O)c2)ccc1-c1cc2nnn([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)c2nn1.
What is the InChIKey of 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one?
The InChIKey is OYKRSGXYQFCZOK-URXFXBBRSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-26(2)14-21(24(28)27(3,4)32-26)35-25-20(30-33-35)13-19(29-31-25)18-8-7-16(11-22(18)38-15-37-6)17-9-10-34(5)23(36)12-17/h7-13,21,24,32H,14-15H2,1-6H3/t21-,24-/m0/s1.
What are the key properties of 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one?
4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one has a molecular weight of 521.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-(methoxymethoxy)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 156699299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).