N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide

C55H40F2N14O2 — CID 137156192

About N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide

N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide (PubChem CID 137156192) has the molecular formula C55H40F2N14O2 and a molecular weight of 967.02 g/mol. Its IUPAC name is N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide
• PubChem CID: 137156192
• Molecular Formula: C55H40F2N14O2
• Molecular Weight: 967.02 g/mol
• Exact Mass: 966.34
• IUPAC Name: N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide
• SMILES: CCC(=O)Nc1ccc(-c2cnc3n[nH]c(-c4nc5c(CC(C)C(=O)Nc6cncc(-c7cnc8n[nH]c(-c9nc%10c(-c%11ccc(F)cc%11)cccc%10[nH]9)c8c7)c6)ccc(-c6ccc(F)cc6)c5[nH]4)c3c2)cn1
• InChI: InChI=1S/C55H40F2N14O2/c1-3-45(72)64-44-18-12-32(24-59-44)34-21-41-50(69-71-51(41)60-25-34)54-65-46-31(11-17-40(48(46)67-54)30-9-15-37(57)16-10-30)19-28(2)55(73)62-38-20-33(23-58-27-38)35-22-42-49(68-70-52(42)61-26-35)53-63-43-6-4-5-39(47(43)66-53)29-7-13-36(56)14-8-29/h4-18,20-28H,3,19H2,1-2H3,(H,62,73)(H,63,66)(H,65,67)(H,59,64,72)(H,60,69,71)(H,61,68,70)
• InChIKey: NASSDVCWGAEMKB-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 224.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.02
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide?

The IUPAC name of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide (CID 137156192) is N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide is CCC(=O)Nc1ccc(-c2cnc3n[nH]c(-c4nc5c(CC(C)C(=O)Nc6cncc(-c7cnc8n[nH]c(-c9nc%10c(-c%11ccc(F)cc%11)cccc%10[nH]9)c8c7)c6)ccc(-c6ccc(F)cc6)c5[nH]4)c3c2)cn1.

What is the InChIKey of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide?

The InChIKey is NASSDVCWGAEMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F2N14O2/c1-3-45(72)64-44-18-12-32(24-59-44)34-21-41-50(69-71-51(41)60-25-34)54-65-46-31(11-17-40(48(46)67-54)30-9-15-37(57)16-10-30)19-28(2)55(73)62-38-20-33(23-58-27-38)35-22-42-49(68-70-52(42)61-26-35)53-63-43-6-4-5-39(47(43)66-53)29-7-13-36(56)14-8-29/h4-18,20-28H,3,19H2,1-2H3,(H,62,73)(H,63,66)(H,65,67)(H,59,64,72)(H,60,69,71)(H,61,68,70).

What are the key properties of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide?

N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide has a molecular weight of 967.02 g/mol, XLogP of 11.22, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-[7-(4-fluorophenyl)-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 137156192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).