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

C25H22N6O3 — CID 20791656

IUPAC2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
SMILESCC(=O)NCC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H22N6O3/c1-16-22(30-23(33)14-27-17(2)32)15-31-25(16)24(18(12-26)13-28-31)29-19-8-10-21(11-9-19)34-20-6-4-3-5-7-20/h3-11,13,15,29H,14H2,1-2H3,(H,27,32)(H,30,33)
InChIKeyZYCLVCQOXKCNMS-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.12
Rot. Bonds7

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

2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide (PubChem CID 20791656) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
PubChem CID20791656
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
SMILESCC(=O)NCC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C25H22N6O3/c1-16-22(30-23(33)14-27-17(2)32)15-31-25(16)24(18(12-26)13-28-31)29-19-8-10-21(11-9-19)34-20-6-4-3-5-7-20/h3-11,13,15,29H,14H2,1-2H3,(H,27,32)(H,30,33)
InChIKeyZYCLVCQOXKCNMS-UHFFFAOYSA-N
XLogP4.12
TPSA120.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
2-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]-N-methylacetamide
CID 20791482
5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid
CID 22179436
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
CID 143026262
4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid
CID 22179522
2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791491
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea
CID 20791438
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[(2-hydroxycyclohexyl)methyl]urea
CID 20791441
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[4-(dimethylamino)butyl]urea
CID 20791458
2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791484

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide?
The IUPAC name of 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide (CID 20791656) is 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide.
What is the SMILES notation for 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide?
The canonical SMILES for 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide is CC(=O)NCC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C.
What is the InChIKey of 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide?
The InChIKey is ZYCLVCQOXKCNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-16-22(30-23(33)14-27-17(2)32)15-31-25(16)24(18(12-26)13-28-31)29-19-8-10-21(11-9-19)34-20-6-4-3-5-7-20/h3-11,13,15,29H,14H2,1-2H3,(H,27,32)(H,30,33).
What are the key properties of 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide?
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide has a molecular weight of 454.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide is sourced from PubChem (CID 20791656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).