4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide

C23H21FN6O2S — CID 30860947

IUPAC4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C23H21FN6O2S/c1-13(2)20-18-11-26-30(17-9-5-15(24)6-10-17)21(18)23(29-28-20)33-12-19(31)27-16-7-3-14(4-8-16)22(25)32/h3-11,13H,12H2,1-2H3,(H2,25,32)(H,27,31)
InChIKeyUYOGJJFWDLMUKZ-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.91
Rot. Bonds7

About 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide

4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide (PubChem CID 30860947) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide
PubChem CID30860947
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide
SMILESCC(C)c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)c2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C23H21FN6O2S/c1-13(2)20-18-11-26-30(17-9-5-15(24)6-10-17)21(18)23(29-28-20)33-12-19(31)27-16-7-3-14(4-8-16)22(25)32/h3-11,13H,12H2,1-2H3,(H2,25,32)(H,27,31)
InChIKeyUYOGJJFWDLMUKZ-UHFFFAOYSA-N
XLogP3.91
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide 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 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide (CID 30860947) is 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide is CC(C)c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)c2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is UYOGJJFWDLMUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-13(2)20-18-11-26-30(17-9-5-15(24)6-10-17)21(18)23(29-28-20)33-12-19(31)27-16-7-3-14(4-8-16)22(25)32/h3-11,13H,12H2,1-2H3,(H2,25,32)(H,27,31).
What are the key properties of 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide?
4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 464.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 30860947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).