[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium

C30H26F2N5O3S+ — CID 143678264

About [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium

[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium (PubChem CID 143678264) has the molecular formula C30H26F2N5O3S+ and a molecular weight of 574.63 g/mol. Its IUPAC name is [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium.

Molecular Properties

• Compound Name: [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium
• PubChem CID: 143678264
• Molecular Formula: C30H26F2N5O3S+
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.17
• IUPAC Name: [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium
• SMILES: CN1CCC(c2cc3nccc(Oc4ccc([NH2+]C(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
• InChI: InChI=1S/C30H25F2N5O3S/c1-36-14-10-18(11-15-36)27-17-24-28(41-27)26(9-12-33-24)40-25-7-4-20(16-23(25)32)35-29(38)22-8-13-34-37(30(22)39)21-5-2-19(31)3-6-21/h2-9,12-13,16-18H,10-11,14-15H2,1H3,(H,35,38)/p+1
• InChIKey: BYAKLORXIPYZTD-UHFFFAOYSA-O
• XLogP: 4.76
• TPSA: 93.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium?

The IUPAC name of [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium (CID 143678264) is [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium.

What is the SMILES notation for [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium?

The canonical SMILES for [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium is CN1CCC(c2cc3nccc(Oc4ccc([NH2+]C(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1.

What is the InChIKey of [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium?

The InChIKey is BYAKLORXIPYZTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H25F2N5O3S/c1-36-14-10-18(11-15-36)27-17-24-28(41-27)26(9-12-33-24)40-25-7-4-20(16-23(25)32)35-29(38)22-8-13-34-37(30(22)39)21-5-2-19(31)3-6-21/h2-9,12-13,16-18H,10-11,14-15H2,1H3,(H,35,38)/p+1.

What are the key properties of [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium?

[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium has a molecular weight of 574.63 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium is sourced from PubChem (CID 143678264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).