3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide

C30H24N6O3 — CID 20791535

IUPAC3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)c1
InChIInChI=1S/C30H24N6O3/c1-19-27(35-30(38)21-7-6-8-24(15-21)33-20(2)37)18-36-29(19)28(22(16-31)17-32-36)34-23-11-13-26(14-12-23)39-25-9-4-3-5-10-25/h3-15,17-18,34H,1-2H3,(H,33,37)(H,35,38)
InChIKeyOXWGVXKYTJSWAM-UHFFFAOYSA-N
MW516.56 g/mol
LogP6.26
Rot. Bonds7

About 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide

3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide (PubChem CID 20791535) has the molecular formula C30H24N6O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide
PubChem CID20791535
Molecular FormulaC30H24N6O3
Molecular Weight516.56 g/mol
Exact Mass516.19
IUPAC Name3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)c1
InChIInChI=1S/C30H24N6O3/c1-19-27(35-30(38)21-7-6-8-24(15-21)33-20(2)37)18-36-29(19)28(22(16-31)17-32-36)34-23-11-13-26(14-12-23)39-25-9-4-3-5-10-25/h3-15,17-18,34H,1-2H3,(H,33,37)(H,35,38)
InChIKeyOXWGVXKYTJSWAM-UHFFFAOYSA-N
XLogP6.26
TPSA120.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide?
The IUPAC name of 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide (CID 20791535) is 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide.
What is the SMILES notation for 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide?
The canonical SMILES for 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide is CC(=O)Nc1cccc(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)c1.
What is the InChIKey of 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide?
The InChIKey is OXWGVXKYTJSWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O3/c1-19-27(35-30(38)21-7-6-8-24(15-21)33-20(2)37)18-36-29(19)28(22(16-31)17-32-36)34-23-11-13-26(14-12-23)39-25-9-4-3-5-10-25/h3-15,17-18,34H,1-2H3,(H,33,37)(H,35,38).
What are the key properties of 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide?
3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide has a molecular weight of 516.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 20791535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).