N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide

C25H22N6O3 — CID 122292449

About N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide

N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 122292449) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 122292449
• Molecular Formula: C25H22N6O3
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.18
• IUPAC Name: N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cccc2cc(C(=O)Nc3ccc(Nc4ccc(-n5nc(C)cc5C)nn4)cc3)oc12
• InChI: InChI=1S/C25H22N6O3/c1-15-13-16(2)31(30-15)23-12-11-22(28-29-23)26-18-7-9-19(10-8-18)27-25(32)21-14-17-5-4-6-20(33-3)24(17)34-21/h4-14H,1-3H3,(H,26,28)(H,27,32)
• InChIKey: ORQDWNXVIBVAKQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 107.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide (CID 122292449) is N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)Nc3ccc(Nc4ccc(-n5nc(C)cc5C)nn4)cc3)oc12.

What is the InChIKey of N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is ORQDWNXVIBVAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15-13-16(2)31(30-15)23-12-11-22(28-29-23)26-18-7-9-19(10-8-18)27-25(32)21-14-17-5-4-6-20(33-3)24(17)34-21/h4-14H,1-3H3,(H,26,28)(H,27,32).

What are the key properties of N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide?

N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 122292449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).