N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride

C33H28ClFN6O4S — CID 139513300

About N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride

N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride (PubChem CID 139513300) has the molecular formula C33H28ClFN6O4S and a molecular weight of 659.14 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride
• PubChem CID: 139513300
• Molecular Formula: C33H28ClFN6O4S
• Molecular Weight: 659.14 g/mol
• Exact Mass: 658.16
• IUPAC Name: N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccccc6)c5=O)cc4F)c3s2)nc1.Cl
• InChI: InChI=1S/C33H27FN6O4S.ClH/c1-43-16-15-35-19-21-7-9-26(37-20-21)30-18-27-31(45-30)29(12-13-36-27)44-28-10-8-22(17-25(28)34)39-32(41)24-11-14-38-40(33(24)42)23-5-3-2-4-6-23;/h2-14,17-18,20,35H,15-16,19H2,1H3,(H,39,41);1H
• InChIKey: OEFXKECTLBVLHZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.14
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride?

The IUPAC name of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride (CID 139513300) is N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride.

What is the SMILES notation for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride?

The canonical SMILES for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccccc6)c5=O)cc4F)c3s2)nc1.Cl.

What is the InChIKey of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride?

The InChIKey is OEFXKECTLBVLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O4S.ClH/c1-43-16-15-35-19-21-7-9-26(37-20-21)30-18-27-31(45-30)29(12-13-36-27)44-28-10-8-22(17-25(28)34)39-32(41)24-11-14-38-40(33(24)42)23-5-3-2-4-6-23;/h2-14,17-18,20,35H,15-16,19H2,1H3,(H,39,41);1H.

What are the key properties of N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride?

N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride has a molecular weight of 659.14 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-oxo-2-phenylpyridazine-4-carboxamide;hydrochloride is sourced from PubChem (CID 139513300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).