3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

C30H26FN7O2 — CID 136946130

About 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine

3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136946130) has the molecular formula C30H26FN7O2 and a molecular weight of 535.58 g/mol. Its IUPAC name is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 136946130
• Molecular Formula: C30H26FN7O2
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.21
• IUPAC Name: 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1
• InChI: InChI=1S/C30H26FN7O2/c1-39-21-10-17(9-19(31)12-21)23-3-2-4-25-28(23)36-30(35-25)29-24-13-26(34-16-27(24)37-38-29)18-11-22(15-33-14-18)40-20-5-7-32-8-6-20/h2-4,9-16,20,32H,5-8H2,1H3,(H,35,36)(H,37,38)
• InChIKey: XUXXYQCOBNIODG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 113.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine (CID 136946130) is 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1.

What is the InChIKey of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is XUXXYQCOBNIODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O2/c1-39-21-10-17(9-19(31)12-21)23-3-2-4-25-28(23)36-30(35-25)29-24-13-26(34-16-27(24)37-38-29)18-11-22(15-33-14-18)40-20-5-7-32-8-6-20/h2-4,9-16,20,32H,5-8H2,1H3,(H,35,36)(H,37,38).

What are the key properties of 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine?

3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 535.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136946130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).