6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

C24H27FN8O2 — CID 156699105

IUPAC6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(-c2ccc(-c3cc4nnn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)c(O)c2)cc1=O
InChIInChI=1S/C24H27FN8O2/c1-23(2)11-18(21(25)24(3,4)30-23)33-22-17(28-31-33)9-16(27-29-22)14-7-6-13(8-19(14)34)15-10-20(35)32(5)12-26-15/h6-10,12,18,21,30,34H,11H2,1-5H3/t18-,21-/m0/s1
InChIKeyDKNQRBOACKPKCF-RXVVDRJESA-N
MW478.53 g/mol
LogP2.78
Rot. Bonds3

About 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 156699105) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
PubChem CID156699105
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(-c2ccc(-c3cc4nnn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)c(O)c2)cc1=O
InChIInChI=1S/C24H27FN8O2/c1-23(2)11-18(21(25)24(3,4)30-23)33-22-17(28-31-33)9-16(27-29-22)14-7-6-13(8-19(14)34)15-10-20(35)32(5)12-26-15/h6-10,12,18,21,30,34H,11H2,1-5H3/t18-,21-/m0/s1
InChIKeyDKNQRBOACKPKCF-RXVVDRJESA-N
XLogP2.78
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (CID 156699105) is 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is Cn1cnc(-c2ccc(-c3cc4nnn([C@H]5CC(C)(C)NC(C)(C)[C@H]5F)c4nn3)c(O)c2)cc1=O.
What is the InChIKey of 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is DKNQRBOACKPKCF-RXVVDRJESA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-23(2)11-18(21(25)24(3,4)30-23)33-22-17(28-31-33)9-16(27-29-22)14-7-6-13(8-19(14)34)15-10-20(35)32(5)12-26-15/h6-10,12,18,21,30,34H,11H2,1-5H3/t18-,21-/m0/s1.
What are the key properties of 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 478.53 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 156699105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).