4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid

C19H19FN6O2S — CID 175904114

IUPAC4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1cn2nc(-c3cc4cn(C5CCN(C(=O)O)CC5F)nc4s3)cc(C)c2n1
InChIInChI=1S/C19H19FN6O2S/c1-10-5-14(22-26-7-11(2)21-17(10)26)16-6-12-8-25(23-18(12)29-16)15-3-4-24(19(27)28)9-13(15)20/h5-8,13,15H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyOTBXHKURVMFLBZ-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.69
Rot. Bonds2

About 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid

4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 175904114) has the molecular formula C19H19FN6O2S and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid
PubChem CID175904114
Molecular FormulaC19H19FN6O2S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC Name4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1cn2nc(-c3cc4cn(C5CCN(C(=O)O)CC5F)nc4s3)cc(C)c2n1
InChIInChI=1S/C19H19FN6O2S/c1-10-5-14(22-26-7-11(2)21-17(10)26)16-6-12-8-25(23-18(12)29-16)15-3-4-24(19(27)28)9-13(15)20/h5-8,13,15H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyOTBXHKURVMFLBZ-UHFFFAOYSA-N
XLogP3.69
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid (CID 175904114) is 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid is Cc1cn2nc(-c3cc4cn(C5CCN(C(=O)O)CC5F)nc4s3)cc(C)c2n1.
What is the InChIKey of 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is OTBXHKURVMFLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O2S/c1-10-5-14(22-26-7-11(2)21-17(10)26)16-6-12-8-25(23-18(12)29-16)15-3-4-24(19(27)28)9-13(15)20/h5-8,13,15H,3-4,9H2,1-2H3,(H,27,28).
What are the key properties of 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid?
4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-c]pyrazol-2-yl]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175904114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).