N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C24H13F2IN4O3S — CID 67348506

About N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 67348506) has the molecular formula C24H13F2IN4O3S and a molecular weight of 602.36 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 67348506
• Molecular Formula: C24H13F2IN4O3S
• Molecular Weight: 602.36 g/mol
• Exact Mass: 601.97
• IUPAC Name: N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(I)sc23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C24H13F2IN4O3S/c25-13-1-4-15(5-2-13)31-24(33)16(7-10-29-31)23(32)30-14-3-6-19(17(26)11-14)34-20-8-9-28-18-12-21(27)35-22(18)20/h1-12H,(H,30,32)
• InChIKey: WILCPJBPBRUJEB-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.36
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 67348506) is N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3cc(I)sc23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

What is the InChIKey of N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is WILCPJBPBRUJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F2IN4O3S/c25-13-1-4-15(5-2-13)31-24(33)16(7-10-29-31)23(32)30-14-3-6-19(17(26)11-14)34-20-8-9-28-18-12-21(27)35-22(18)20/h1-12H,(H,30,32).

What are the key properties of N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 602.36 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 67348506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).