N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide

C₃₃H₂₂F₂N₆O₂S — CID 122186959

About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 122186959) has the molecular formula C₃₃H₂₂F₂N₆O₂S and a molecular weight of 604.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
• PubChem CID: 122186959
• Molecular Formula: C₃₃H₂₂F₂N₆O₂S
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.15
• IUPAC Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
• SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5F)cc4F)c3s2)c1
• InChI: InChI=1S/C33H22F2N6O2S/c1-40-18-27(37-19-40)30-16-26-32(44-30)29(13-14-36-26)43-28-12-11-20(15-25(28)35)39-33(42)23-17-38-41(21-7-3-2-4-8-21)31(23)22-9-5-6-10-24(22)34/h2-19H,1H3,(H,39,42)
• InChIKey: VMIMHFCIAFUSHW-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide (CID 122186959) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5F)cc4F)c3s2)c1.

What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide?

The InChIKey is VMIMHFCIAFUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N6O2S/c1-40-18-27(37-19-40)30-16-26-32(44-30)29(13-14-36-26)43-28-12-11-20(15-25(28)35)39-33(42)23-17-38-41(21-7-3-2-4-8-21)31(23)22-9-5-6-10-24(22)34/h2-19H,1H3,(H,39,42).

What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide?

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 604.64 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-fluorophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 122186959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122186959 — identifiers, structure, computed properties (public domain)

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