[3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid

C21H23ClN8O4 — CID 155103227

IUPAC[3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
SMILESCOc1cc2cnn(CCC(C)NC(=O)c3cnc4c(N(C)C(=O)O)cc(Cl)nn34)c2cc1N
InChIInChI=1S/C21H23ClN8O4/c1-11(4-5-29-14-7-13(23)17(34-3)6-12(14)9-25-29)26-20(31)16-10-24-19-15(28(2)21(32)33)8-18(22)27-30(16)19/h6-11H,4-5,23H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyLMIFXJQSKZZCFD-UHFFFAOYSA-N
MW486.92 g/mol
LogP2.65
Rot. Bonds7

About [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid

[3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid (PubChem CID 155103227) has the molecular formula C21H23ClN8O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
PubChem CID155103227
Molecular FormulaC21H23ClN8O4
Molecular Weight486.92 g/mol
Exact Mass486.15
IUPAC Name[3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
SMILESCOc1cc2cnn(CCC(C)NC(=O)c3cnc4c(N(C)C(=O)O)cc(Cl)nn34)c2cc1N
InChIInChI=1S/C21H23ClN8O4/c1-11(4-5-29-14-7-13(23)17(34-3)6-12(14)9-25-29)26-20(31)16-10-24-19-15(28(2)21(32)33)8-18(22)27-30(16)19/h6-11H,4-5,23H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyLMIFXJQSKZZCFD-UHFFFAOYSA-N
XLogP2.65
TPSA152.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?
The IUPAC name of [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid (CID 155103227) is [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid.
What is the SMILES notation for [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?
The canonical SMILES for [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid is COc1cc2cnn(CCC(C)NC(=O)c3cnc4c(N(C)C(=O)O)cc(Cl)nn34)c2cc1N.
What is the InChIKey of [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?
The InChIKey is LMIFXJQSKZZCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O4/c1-11(4-5-29-14-7-13(23)17(34-3)6-12(14)9-25-29)26-20(31)16-10-24-19-15(28(2)21(32)33)8-18(22)27-30(16)19/h6-11H,4-5,23H2,1-3H3,(H,26,31)(H,32,33).
What are the key properties of [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?
[3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid has a molecular weight of 486.92 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(6-amino-5-methoxyindazol-1-yl)butan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid is sourced from PubChem (CID 155103227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).