6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide

C30H26FN5O4 — CID 142778498

About 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide

6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide (PubChem CID 142778498) has the molecular formula C30H26FN5O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide
• PubChem CID: 142778498
• Molecular Formula: C30H26FN5O4
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.20
• IUPAC Name: 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide
• SMILES: COc1ccc2c(Oc3ccc(-c4cccc(-n5nc(CN(C)C)cc(C(N)=O)c5=O)c4)cc3F)ccnc2c1
• InChI: InChI=1S/C30H26FN5O4/c1-35(2)17-20-15-24(29(32)37)30(38)36(34-20)21-6-4-5-18(13-21)19-7-10-28(25(31)14-19)40-27-11-12-33-26-16-22(39-3)8-9-23(26)27/h4-16H,17H2,1-3H3,(H2,32,37)
• InChIKey: HTSNDHFDNGWAPU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide?

The IUPAC name of 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide (CID 142778498) is 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide?

The canonical SMILES for 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide is COc1ccc2c(Oc3ccc(-c4cccc(-n5nc(CN(C)C)cc(C(N)=O)c5=O)c4)cc3F)ccnc2c1.

What is the InChIKey of 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide?

The InChIKey is HTSNDHFDNGWAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O4/c1-35(2)17-20-15-24(29(32)37)30(38)36(34-20)21-6-4-5-18(13-21)19-7-10-28(25(31)14-19)40-27-11-12-33-26-16-22(39-3)8-9-23(26)27/h4-16H,17H2,1-3H3,(H2,32,37).

What are the key properties of 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide?

6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 539.57 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 142778498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).