N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

C56H40N14O3 — CID 145033407

About N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 145033407) has the molecular formula C56H40N14O3 and a molecular weight of 957.03 g/mol. Its IUPAC name is N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 145033407
• Molecular Formula: C56H40N14O3
• Molecular Weight: 957.03 g/mol
• Exact Mass: 956.34
• IUPAC Name: N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccoc6)cccc5[nH]4)n[nH]c3c(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)nc45)co3)n2)c1)c1ccccc1
• InChI: InChI=1S/C56H40N14O3/c71-56(32-8-2-1-3-9-32)60-37-19-35(25-58-26-37)45-22-41-50(67-69-52(41)55-63-42-12-6-10-38(48(42)64-55)33-14-17-72-29-33)53(61-45)47-20-36(30-73-47)39-11-7-13-43-49(39)65-54(62-43)51-40-21-44(59-27-46(40)66-68-51)34-18-31(23-57-24-34)28-70-15-4-5-16-70/h1-3,6-14,17-27,29-30H,4-5,15-16,28H2,(H,60,71)(H,62,65)(H,63,64)(H,66,68)(H,67,69)
• InChIKey: SSIYLHFRWCELRT-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 224.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.03
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 145033407) is N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccoc6)cccc5[nH]4)n[nH]c3c(-c3cc(-c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)nc45)co3)n2)c1)c1ccccc1.

What is the InChIKey of N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

The InChIKey is SSIYLHFRWCELRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N14O3/c71-56(32-8-2-1-3-9-32)60-37-19-35(25-58-26-37)45-22-41-50(67-69-52(41)55-63-42-12-6-10-38(48(42)64-55)33-14-17-72-29-33)53(61-45)47-20-36(30-73-47)39-11-7-13-43-49(39)65-54(62-43)51-40-21-44(59-27-46(40)66-68-51)34-18-31(23-57-24-34)28-70-15-4-5-16-70/h1-3,6-14,17-27,29-30H,4-5,15-16,28H2,(H,60,71)(H,62,65)(H,63,64)(H,66,68)(H,67,69).

What are the key properties of N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide?

N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 957.03 g/mol, XLogP of 11.47, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145033407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).