3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole

C27H20FN5O — CID 137283179

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole (PubChem CID 137283179) has the molecular formula C27H20FN5O and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
• PubChem CID: 137283179
• Molecular Formula: C27H20FN5O
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.17
• IUPAC Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
• SMILES: COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cnccc6C)cc45)cc23)c1
• InChI: InChI=1S/C27H20FN5O/c1-15-5-7-29-14-23(15)16-3-4-24-22(11-16)26(33-32-24)25-13-21-20(6-8-30-27(21)31-25)17-9-18(28)12-19(10-17)34-2/h3-14H,1-2H3,(H,30,31)(H,32,33)
• InChIKey: CFQOBVMYPMGNIA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole (CID 137283179) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole.

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

The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole is COc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cnccc6C)cc45)cc23)c1.

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

The InChIKey is CFQOBVMYPMGNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O/c1-15-5-7-29-14-23(15)16-3-4-24-22(11-16)26(33-32-24)25-13-21-20(6-8-30-27(21)31-25)17-9-18(28)12-19(10-17)34-2/h3-14H,1-2H3,(H,30,31)(H,32,33).

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

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole has a molecular weight of 449.49 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole is sourced from PubChem (CID 137283179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).