3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol

C26H18FN5O2 — CID 137283112

About 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol

3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol (PubChem CID 137283112) has the molecular formula C26H18FN5O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol
• PubChem CID: 137283112
• Molecular Formula: C26H18FN5O2
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.14
• IUPAC Name: 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol
• SMILES: COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C26H18FN5O2/c1-34-19-8-16(12-28-13-19)14-2-3-23-22(9-14)25(32-31-23)24-11-21-20(4-5-29-26(21)30-24)15-6-17(27)10-18(33)7-15/h2-13,33H,1H3,(H,29,30)(H,31,32)
• InChIKey: NOJFMUIUWABLET-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 99.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol?

The IUPAC name of 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol (CID 137283112) is 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol.

What is the SMILES notation for 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol?

The canonical SMILES for 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol is COc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(O)cc(F)c6)ccnc5[nH]4)c3c2)c1.

What is the InChIKey of 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol?

The InChIKey is NOJFMUIUWABLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O2/c1-34-19-8-16(12-28-13-19)14-2-3-23-22(9-14)25(32-31-23)24-11-21-20(4-5-29-26(21)30-24)15-6-17(27)10-18(33)7-15/h2-13,33H,1H3,(H,29,30)(H,31,32).

What are the key properties of 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol?

3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol has a molecular weight of 451.46 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenol is sourced from PubChem (CID 137283112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).