3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole

C25H17FN6O — CID 137313369

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole (PubChem CID 137313369) has the molecular formula C25H17FN6O and a molecular weight of 436.45 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole.

Molecular Properties

• Compound Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole
• PubChem CID: 137313369
• Molecular Formula: C25H17FN6O
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.14
• IUPAC Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole
• SMILES: COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)cc23)c1
• InChI: InChI=1S/C25H17FN6O/c1-33-18-7-15(6-17(26)9-18)24-20-10-23(30-21(20)4-5-29-24)25-19-8-14(2-3-22(19)31-32-25)16-11-27-13-28-12-16/h2-13,30H,1H3,(H,31,32)
• InChIKey: IYKISNJWQKLCJW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole (CID 137313369) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole.

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

The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole is COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)cc45)cc23)c1.

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

The InChIKey is IYKISNJWQKLCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6O/c1-33-18-7-15(6-17(26)9-18)24-20-10-23(30-21(20)4-5-29-24)25-19-8-14(2-3-22(19)31-32-25)16-11-27-13-28-12-16/h2-13,30H,1H3,(H,31,32).

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

3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole has a molecular weight of 436.45 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-indazole is sourced from PubChem (CID 137313369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).