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

C₃₃H₂₃FN₆O₂S — CID 122186955

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrazole-4-carboxamide (PubChem CID 122186955) has the molecular formula C₃₃H₂₃FN₆O₂S and a molecular weight of 586.65 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrazole-4-carboxamide
• PubChem CID: 122186955
• Molecular Formula: C₃₃H₂₃FN₆O₂S
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.16
• IUPAC Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrazole-4-carboxamide
• SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5)cc4F)c3s2)c1
• InChI: InChI=1S/C33H23FN6O2S/c1-39-19-27(36-20-39)30-17-26-32(43-30)29(14-15-35-26)42-28-13-12-22(16-25(28)34)38-33(41)24-18-37-40(23-10-6-3-7-11-23)31(24)21-8-4-2-5-9-21/h2-20H,1H3,(H,38,41)
• InChIKey: LVVUVXCYFVJIIX-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	7.73
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]-1,5-diphenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrazole-4-carboxamide (CID 122186955) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrazole-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]-1,5-diphenylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccccc5)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]-1,5-diphenylpyrazole-4-carboxamide?

The InChIKey is LVVUVXCYFVJIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FN6O2S/c1-39-19-27(36-20-39)30-17-26-32(43-30)29(14-15-35-26)42-28-13-12-22(16-25(28)34)38-33(41)24-18-37-40(23-10-6-3-7-11-23)31(24)21-8-4-2-5-9-21/h2-20H,1H3,(H,38,41).

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1,5-diphenylpyrazole-4-carboxamide has a molecular weight of 586.65 g/mol, XLogP of 7.73, 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]-1,5-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 122186955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122186955 — identifiers, structure, computed properties (public domain)

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