N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C38H34F2N6O4S — CID 143678366

About N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 143678366) has the molecular formula C38H34F2N6O4S and a molecular weight of 708.79 g/mol. Its IUPAC name is N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 143678366
• Molecular Formula: C38H34F2N6O4S
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.23
• IUPAC Name: N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: CNC1CCN(C)CC1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)cc1
• InChI: InChI=1S/C31H18F2N4O4S.C7H16N2/c32-20-5-8-22(9-6-20)37-31(40)23(11-14-35-37)30(39)36-21-7-10-26(24(33)15-21)41-27-12-13-34-25-16-28(42-29(25)27)19-3-1-18(17-38)2-4-19;1-8-7-3-5-9(2)6-4-7/h1-17H,(H,36,39);7-8H,3-6H2,1-2H3
• InChIKey: VFQDOPMSQOVZCM-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 143678366) is N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CNC1CCN(C)CC1.O=Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)cc1.

What is the InChIKey of N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is VFQDOPMSQOVZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F2N4O4S.C7H16N2/c32-20-5-8-22(9-6-20)37-31(40)23(11-14-35-37)30(39)36-21-7-10-26(24(33)15-21)41-27-12-13-34-25-16-28(42-29(25)27)19-3-1-18(17-38)2-4-19;1-8-7-3-5-9(2)6-4-7/h1-17H,(H,36,39);7-8H,3-6H2,1-2H3.

What are the key properties of N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 708.79 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 143678366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).