7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one

C24H27FN4O3 — CID 170630058

IUPAC7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one
SMILESCC1(C)C[C@H](N2CCc3cc(-c4cc5occc(=O)c5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H27FN4O3/c1-23(2)12-17(21(25)24(3,4)28-23)29-7-5-13-9-16(26-27-22(13)29)14-11-20-15(10-19(14)31)18(30)6-8-32-20/h6,8-11,17,21,28,31H,5,7,12H2,1-4H3/t17-,21-/m0/s1
InChIKeyFROBHDMOGMLQPI-UWJYYQICSA-N
MW438.50 g/mol
LogP3.58
Rot. Bonds2

About 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one

7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one (PubChem CID 170630058) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one.

Molecular Properties

Compound Name7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one
PubChem CID170630058
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one
SMILESCC1(C)C[C@H](N2CCc3cc(-c4cc5occc(=O)c5cc4O)nnc32)[C@H](F)C(C)(C)N1
InChIInChI=1S/C24H27FN4O3/c1-23(2)12-17(21(25)24(3,4)28-23)29-7-5-13-9-16(26-27-22(13)29)14-11-20-15(10-19(14)31)18(30)6-8-32-20/h6,8-11,17,21,28,31H,5,7,12H2,1-4H3/t17-,21-/m0/s1
InChIKeyFROBHDMOGMLQPI-UWJYYQICSA-N
XLogP3.58
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one with MolForge

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Related Compounds

6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-5-hydroxy-3H-1,3-benzoxazol-2-one
CID 170630141
7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]quinoxalin-6-ol
CID 170630098
7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylquinolin-6-ol
CID 170630055
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-5-ol
CID 170630123
6-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
CID 170630083
7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-3-[2-(methoxymethoxy)-4-(4-methyltriazol-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-c]pyridazine
CID 167449907
[6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methylsulfanyl-1,3-benzothiazol-5-yl] formate
CID 175988226
6-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]isoquinolin-7-ol
CID 170630112
7-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
CID 169299879
7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-3-methylquinoxalin-6-ol
CID 170630108
6-[7-[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-5-ol
CID 174277466
6-[7-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-5-ol
CID 175988230

Frequently Asked Questions

What is the IUPAC name of 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one?
The IUPAC name of 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one (CID 170630058) is 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one.
What is the SMILES notation for 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one?
The canonical SMILES for 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one is CC1(C)C[C@H](N2CCc3cc(-c4cc5occc(=O)c5cc4O)nnc32)[C@H](F)C(C)(C)N1.
What is the InChIKey of 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one?
The InChIKey is FROBHDMOGMLQPI-UWJYYQICSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-23(2)12-17(21(25)24(3,4)28-23)29-7-5-13-9-16(26-27-22(13)29)14-11-20-15(10-19(14)31)18(30)6-8-32-20/h6,8-11,17,21,28,31H,5,7,12H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one?
7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one has a molecular weight of 438.50 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-6-hydroxychromen-4-one is sourced from PubChem (CID 170630058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).