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

C21H22FN5OS — CID 174277466

IUPAC6-[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
SMILESCc1nc2cc(O)c(-c3cc4c(nn3)N([C@@H]3CC5CCC(N5)[C@@H]3F)CC4)cc2s1
InChIInChI=1S/C21H22FN5OS/c1-10-23-16-9-18(28)13(8-19(16)29-10)15-6-11-4-5-27(21(11)26-25-15)17-7-12-2-3-14(24-12)20(17)22/h6,8-9,12,14,17,20,24,28H,2-5,7H2,1H3/t12?,14?,17-,20+/m1/s1
InChIKeyQBLKYVMXWGARJC-DFJQMJOWSA-N
MW411.51 g/mol
LogP3.36
Rot. Bonds2

About 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

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 (PubChem CID 174277466) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID174277466
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name6-[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
SMILESCc1nc2cc(O)c(-c3cc4c(nn3)N([C@@H]3CC5CCC(N5)[C@@H]3F)CC4)cc2s1
InChIInChI=1S/C21H22FN5OS/c1-10-23-16-9-18(28)13(8-19(16)29-10)15-6-11-4-5-27(21(11)26-25-15)17-7-12-2-3-14(24-12)20(17)22/h6,8-9,12,14,17,20,24,28H,2-5,7H2,1H3/t12?,14?,17-,20+/m1/s1
InChIKeyQBLKYVMXWGARJC-DFJQMJOWSA-N
XLogP3.36
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cc(O)c(-c3cc4c(nn3)N([C@@H]3CC5CCC(N5)[C@@H]3F)CC4)cc2s1.
What is the InChIKey of 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?
The InChIKey is QBLKYVMXWGARJC-DFJQMJOWSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-10-23-16-9-18(28)13(8-19(16)29-10)15-6-11-4-5-27(21(11)26-25-15)17-7-12-2-3-14(24-12)20(17)22/h6,8-9,12,14,17,20,24,28H,2-5,7H2,1H3/t12?,14?,17-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.51 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174277466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).