6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

C21H17FN6O2S — CID 175821577

IUPAC6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
SMILESCc1c(Nc2nc3cccc(F)c3s2)nnc2c1CCCN2c1cccc(C(=O)O)n1
InChIInChI=1S/C21H17FN6O2S/c1-11-12-5-4-10-28(16-9-3-8-15(23-16)20(29)30)19(12)27-26-18(11)25-21-24-14-7-2-6-13(22)17(14)31-21/h2-3,6-9H,4-5,10H2,1H3,(H,29,30)(H,24,25,26)
InChIKeyLLVRLJGVAIPLBH-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.45
Rot. Bonds4

About 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (PubChem CID 175821577) has the molecular formula C21H17FN6O2S and a molecular weight of 436.47 g/mol. Its IUPAC name is 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
PubChem CID175821577
Molecular FormulaC21H17FN6O2S
Molecular Weight436.47 g/mol
Exact Mass436.11
IUPAC Name6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
SMILESCc1c(Nc2nc3cccc(F)c3s2)nnc2c1CCCN2c1cccc(C(=O)O)n1
InChIInChI=1S/C21H17FN6O2S/c1-11-12-5-4-10-28(16-9-3-8-15(23-16)20(29)30)19(12)27-26-18(11)25-21-24-14-7-2-6-13(22)17(14)31-21/h2-3,6-9H,4-5,10H2,1H3,(H,29,30)(H,24,25,26)
InChIKeyLLVRLJGVAIPLBH-UHFFFAOYSA-N
XLogP4.45
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (CID 175821577) is 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is Cc1c(Nc2nc3cccc(F)c3s2)nnc2c1CCCN2c1cccc(C(=O)O)n1.
What is the InChIKey of 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?
The InChIKey is LLVRLJGVAIPLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2S/c1-11-12-5-4-10-28(16-9-3-8-15(23-16)20(29)30)19(12)27-26-18(11)25-21-24-14-7-2-6-13(22)17(14)31-21/h2-3,6-9H,4-5,10H2,1H3,(H,29,30)(H,24,25,26).
What are the key properties of 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?
6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175821577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).