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

C23H28FN5OS — CID 170630123

IUPAC6-[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
SMILESCc1nc2cc(O)c(-c3cc4c(nn3)N([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)CC4)cc2s1
InChIInChI=1S/C23H28FN5OS/c1-12-25-16-10-18(30)14(9-19(16)31-12)15-8-13-6-7-29(21(13)27-26-15)17-11-22(2,3)28-23(4,5)20(17)24/h8-10,17,20,28,30H,6-7,11H2,1-5H3/t17-,20-/m0/s1
InChIKeyIOPGDICTIKMFMP-PXNSSMCTSA-N
MW441.58 g/mol
LogP4.39
Rot. Bonds2

About 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

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 (PubChem CID 170630123) has the molecular formula C23H28FN5OS and a molecular weight of 441.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID170630123
Molecular FormulaC23H28FN5OS
Molecular Weight441.58 g/mol
Exact Mass441.20
IUPAC Name6-[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
SMILESCc1nc2cc(O)c(-c3cc4c(nn3)N([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)CC4)cc2s1
InChIInChI=1S/C23H28FN5OS/c1-12-25-16-10-18(30)14(9-19(16)31-12)15-8-13-6-7-29(21(13)27-26-15)17-11-22(2,3)28-23(4,5)20(17)24/h8-10,17,20,28,30H,6-7,11H2,1-5H3/t17-,20-/m0/s1
InChIKeyIOPGDICTIKMFMP-PXNSSMCTSA-N
XLogP4.39
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(1S,2S,3R,5R)-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 175988243
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
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
[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
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
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
5-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-6-ol
CID 170630167
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
2-[7-[(3R,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(triazol-1-yl)phenol
CID 167449832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cc(O)c(-c3cc4c(nn3)N([C@H]3CC(C)(C)NC(C)(C)[C@H]3F)CC4)cc2s1.
What is the InChIKey of 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?
The InChIKey is IOPGDICTIKMFMP-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H28FN5OS/c1-12-25-16-10-18(30)14(9-19(16)31-12)15-8-13-6-7-29(21(13)27-26-15)17-11-22(2,3)28-23(4,5)20(17)24/h8-10,17,20,28,30H,6-7,11H2,1-5H3/t17-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 441.58 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170630123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).