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

C28H24FN7S — CID 136942731

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

4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136942731) has the molecular formula C28H24FN7S and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 136942731
• Molecular Formula: C28H24FN7S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.18
• IUPAC Name: 4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
• SMILES: Fc1c(-c2cncc(CN3CCCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5ccsc5)cccc4[nH]3)c12
• InChI: InChI=1S/C28H24FN7S/c29-24-23-22(14-31-25(24)19-11-17(12-30-13-19)15-36-8-2-1-3-9-36)34-35-27(23)28-32-21-6-4-5-20(26(21)33-28)18-7-10-37-16-18/h4-7,10-14,16H,1-3,8-9,15H2,(H,32,33)(H,34,35)
• InChIKey: GLVMIEOXULOHGD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine (CID 136942731) is 4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine.

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

The canonical SMILES for 4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine is Fc1c(-c2cncc(CN3CCCCC3)c2)ncc2[nH]nc(-c3nc4c(-c5ccsc5)cccc4[nH]3)c12.

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

The InChIKey is GLVMIEOXULOHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7S/c29-24-23-22(14-31-25(24)19-11-17(12-30-13-19)15-36-8-2-1-3-9-36)34-35-27(23)28-32-21-6-4-5-20(26(21)33-28)18-7-10-37-16-18/h4-7,10-14,16H,1-3,8-9,15H2,(H,32,33)(H,34,35).

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

4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 509.61 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136942731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).