3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C55H44F2N14S2 — CID 137024832

About 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137024832) has the molecular formula C55H44F2N14S2 and a molecular weight of 1003.18 g/mol. Its IUPAC name is 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 137024832
• Molecular Formula: C55H44F2N14S2
• Molecular Weight: 1003.18 g/mol
• Exact Mass: 1002.33
• IUPAC Name: 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: Fc1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC(c8ccc(-c9ccc(F)s9)c9[nH]c(-c%10[nH]nc%11ncc(-c%12cncc(CN%13CCCC%13)c%12)cc%10%11)nc89)C7)c6)cc45)nc23)s1
• InChI: InChI=1S/C55H44F2N14S2/c56-45-12-10-43(72-45)38-6-3-7-42-47(38)63-54(62-42)50-40-19-35(25-60-52(40)68-66-50)34-18-31(22-59-24-34)28-71-16-4-5-32(29-71)37-8-9-39(44-11-13-46(57)73-44)49-48(37)64-55(65-49)51-41-20-36(26-61-53(41)69-67-51)33-17-30(21-58-23-33)27-70-14-1-2-15-70/h3,6-13,17-26,32H,1-2,4-5,14-16,27-29H2,(H,62,63)(H,64,65)(H,60,66,68)(H,61,67,69)
• InChIKey: DIYIHVHPXVQLEW-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 172.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.18
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 137024832) is 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is Fc1ccc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC(c8ccc(-c9ccc(F)s9)c9[nH]c(-c%10[nH]nc%11ncc(-c%12cncc(CN%13CCCC%13)c%12)cc%10%11)nc89)C7)c6)cc45)nc23)s1.

What is the InChIKey of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is DIYIHVHPXVQLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44F2N14S2/c56-45-12-10-43(72-45)38-6-3-7-42-47(38)63-54(62-42)50-40-19-35(25-60-52(40)68-66-50)34-18-31(22-59-24-34)28-71-16-4-5-32(29-71)37-8-9-39(44-11-13-46(57)73-44)49-48(37)64-55(65-49)51-41-20-36(26-61-53(41)69-67-51)33-17-30(21-58-23-33)27-70-14-1-2-15-70/h3,6-13,17-26,32H,1-2,4-5,14-16,27-29H2,(H,62,63)(H,64,65)(H,60,66,68)(H,61,67,69).

What are the key properties of 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 1003.18 g/mol, XLogP of 12.15, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137024832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).