5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline

C19H18FN5OS — CID 176700660

IUPAC5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline
SMILESCOCCNc1cc(F)ccc1-c1nnc(-c2cnn(C)c2)c2ccsc12
InChIInChI=1S/C19H18FN5OS/c1-25-11-12(10-22-25)17-15-5-8-27-19(15)18(24-23-17)14-4-3-13(20)9-16(14)21-6-7-26-2/h3-5,8-11,21H,6-7H2,1-2H3
InChIKeyJCLFDWRVUYISAL-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.96
Rot. Bonds6

About 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline

5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline (PubChem CID 176700660) has the molecular formula C19H18FN5OS and a molecular weight of 383.45 g/mol. Its IUPAC name is 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline.

Molecular Properties

Compound Name5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline
PubChem CID176700660
Molecular FormulaC19H18FN5OS
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC Name5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline
SMILESCOCCNc1cc(F)ccc1-c1nnc(-c2cnn(C)c2)c2ccsc12
InChIInChI=1S/C19H18FN5OS/c1-25-11-12(10-22-25)17-15-5-8-27-19(15)18(24-23-17)14-4-3-13(20)9-16(14)21-6-7-26-2/h3-5,8-11,21H,6-7H2,1-2H3
InChIKeyJCLFDWRVUYISAL-UHFFFAOYSA-N
XLogP3.96
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline?
The IUPAC name of 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline (CID 176700660) is 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline.
What is the SMILES notation for 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline?
The canonical SMILES for 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline is COCCNc1cc(F)ccc1-c1nnc(-c2cnn(C)c2)c2ccsc12.
What is the InChIKey of 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline?
The InChIKey is JCLFDWRVUYISAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS/c1-25-11-12(10-22-25)17-15-5-8-27-19(15)18(24-23-17)14-4-3-13(20)9-16(14)21-6-7-26-2/h3-5,8-11,21H,6-7H2,1-2H3.
What are the key properties of 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline?
5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline has a molecular weight of 383.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-methoxyethyl)-2-[4-(1-methylpyrazol-4-yl)thieno[2,3-d]pyridazin-7-yl]aniline is sourced from PubChem (CID 176700660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).