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

C₃₂H₂₂FN₇O₂S — CID 122187076

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

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide (PubChem CID 122187076) has the molecular formula C₃₂H₂₂FN₇O₂S and a molecular weight of 587.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide
• PubChem CID: 122187076
• Molecular Formula: C₃₂H₂₂FN₇O₂S
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.15
• IUPAC Name: N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide
• SMILES: Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccncc5)cc4F)c3s2)c1
• InChI: InChI=1S/C32H22FN7O2S/c1-39-18-26(36-19-39)29-16-25-31(43-29)28(11-14-35-25)42-27-8-7-21(15-24(27)33)38-32(41)23-17-37-40(22-5-3-2-4-6-22)30(23)20-9-12-34-13-10-20/h2-19H,1H3,(H,38,41)
• InChIKey: AOGXCFNIXJUZFF-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide (CID 122187076) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-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-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5-c5ccncc5)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-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide?

The InChIKey is AOGXCFNIXJUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22FN7O2S/c1-39-18-26(36-19-39)29-16-25-31(43-29)28(11-14-35-25)42-27-8-7-21(15-24(27)33)38-32(41)23-17-37-40(22-5-3-2-4-6-22)30(23)20-9-12-34-13-10-20/h2-19H,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-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide?

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide has a molecular weight of 587.64 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-phenyl-5-pyridin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 122187076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122187076 — identifiers, structure, computed properties (public domain)

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