3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide

C30H25N7O4 — CID 22179594

About 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide

3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide (PubChem CID 22179594) has the molecular formula C30H25N7O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide.

Molecular Properties

• Compound Name: 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide
• PubChem CID: 22179594
• Molecular Formula: C30H25N7O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.20
• IUPAC Name: 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide
• SMILES: COc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)c5cccc(NC(N)=O)c5)c(C)c34)cc2)c1
• InChI: InChI=1S/C30H25N7O4/c1-18-26(36-29(38)19-5-3-6-22(13-19)35-30(32)39)17-37-28(18)27(20(15-31)16-33-37)34-21-9-11-23(12-10-21)41-25-8-4-7-24(14-25)40-2/h3-14,16-17,34H,1-2H3,(H,36,38)(H3,32,35,39)
• InChIKey: YXKAKSDLVDFGNK-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 155.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide?

The IUPAC name of 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide (CID 22179594) is 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide.

What is the SMILES notation for 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide?

The canonical SMILES for 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide is COc1cccc(Oc2ccc(Nc3c(C#N)cnn4cc(NC(=O)c5cccc(NC(N)=O)c5)c(C)c34)cc2)c1.

What is the InChIKey of 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide?

The InChIKey is YXKAKSDLVDFGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O4/c1-18-26(36-29(38)19-5-3-6-22(13-19)35-30(32)39)17-37-28(18)27(20(15-31)16-33-37)34-21-9-11-23(12-10-21)41-25-8-4-7-24(14-25)40-2/h3-14,16-17,34H,1-2H3,(H,36,38)(H3,32,35,39).

What are the key properties of 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide?

3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide has a molecular weight of 547.58 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carbamoylamino)-N-[3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 22179594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).