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

C35H29F2N5O6S — CID 143678256

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

N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol (PubChem CID 143678256) has the molecular formula C35H29F2N5O6S and a molecular weight of 685.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol
• PubChem CID: 143678256
• Molecular Formula: C35H29F2N5O6S
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.18
• IUPAC Name: N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol
• SMILES: CNC(CO)CO.O=Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)cc1
• InChI: InChI=1S/C31H18F2N4O4S.C4H11NO2/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;1-5-4(2-6)3-7/h1-17H,(H,36,39);4-7H,2-3H2,1H3
• InChIKey: ULHZZXMNBMDYRR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol (CID 143678256) is N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol.

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

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

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

The InChIKey is ULHZZXMNBMDYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F2N4O4S.C4H11NO2/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;1-5-4(2-6)3-7/h1-17H,(H,36,39);4-7H,2-3H2,1H3.

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

N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol has a molecular weight of 685.71 g/mol, XLogP of 5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol is sourced from PubChem (CID 143678256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).