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

C21H22FN5OS — CID 170630167

IUPAC5-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-6-ol
SMILESCc1nc2cc(-c3cc4ccn([C@@H]5CCNC(C)(C)[C@@H]5F)c4nn3)c(O)cc2s1
InChIInChI=1S/C21H22FN5OS/c1-11-24-15-9-13(17(28)10-18(15)29-11)14-8-12-5-7-27(20(12)26-25-14)16-4-6-23-21(2,3)19(16)22/h5,7-10,16,19,23,28H,4,6H2,1-3H3/t16-,19-/m1/s1
InChIKeyXSKCXLYHDFLLBR-VQIMIIECSA-N
MW411.51 g/mol
LogP4.37
Rot. Bonds2

About 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

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 (PubChem CID 170630167) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-6-ol
PubChem CID170630167
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name5-[7-[(3R,4R)-3-fluoro-2,2-dimethylpiperidin-4-yl]pyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-6-ol
SMILESCc1nc2cc(-c3cc4ccn([C@@H]5CCNC(C)(C)[C@@H]5F)c4nn3)c(O)cc2s1
InChIInChI=1S/C21H22FN5OS/c1-11-24-15-9-13(17(28)10-18(15)29-11)14-8-12-5-7-27(20(12)26-25-14)16-4-6-23-21(2,3)19(16)22/h5,7-10,16,19,23,28H,4,6H2,1-3H3/t16-,19-/m1/s1
InChIKeyXSKCXLYHDFLLBR-VQIMIIECSA-N
XLogP4.37
TPSA75.86 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 ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cc(-c3cc4ccn([C@@H]5CCNC(C)(C)[C@@H]5F)c4nn3)c(O)cc2s1.
What is the InChIKey of 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?
The InChIKey is XSKCXLYHDFLLBR-VQIMIIECSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-11-24-15-9-13(17(28)10-18(15)29-11)14-8-12-5-7-27(20(12)26-25-14)16-4-6-23-21(2,3)19(16)22/h5,7-10,16,19,23,28H,4,6H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.51 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170630167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).