6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide

C33H24F4N6O4S — CID 46888812

About 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide

6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide (PubChem CID 46888812) has the molecular formula C33H24F4N6O4S and a molecular weight of 676.65 g/mol. Its IUPAC name is 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide
• PubChem CID: 46888812
• Molecular Formula: C33H24F4N6O4S
• Molecular Weight: 676.65 g/mol
• Exact Mass: 676.15
• IUPAC Name: 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide
• SMILES: COCCNC(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)nc1
• InChI: InChI=1S/C33H24F4N6O4S/c1-46-14-13-39-31(44)19-7-9-24(40-17-19)28-16-25-29(48-28)27(11-12-38-25)47-26-10-8-20(15-23(26)34)42-32(45)22-18-41-43(30(22)33(35,36)37)21-5-3-2-4-6-21/h2-12,15-18H,13-14H2,1H3,(H,39,44)(H,42,45)
• InChIKey: ZWQGPGURLYBTGX-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.65
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide?

The IUPAC name of 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide (CID 46888812) is 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide is COCCNC(=O)c1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)nc1.

What is the InChIKey of 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide?

The InChIKey is ZWQGPGURLYBTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F4N6O4S/c1-46-14-13-39-31(44)19-7-9-24(40-17-19)28-16-25-29(48-28)27(11-12-38-25)47-26-10-8-20(15-23(26)34)42-32(45)22-18-41-43(30(22)33(35,36)37)21-5-3-2-4-6-21/h2-12,15-18H,13-14H2,1H3,(H,39,44)(H,42,45).

What are the key properties of 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide?

6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide has a molecular weight of 676.65 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[2-fluoro-4-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]-N-(2-methoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46888812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).