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

C56H40N14OS2 — CID 145247577

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

N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 145247577) has the molecular formula C56H40N14OS2 and a molecular weight of 989.17 g/mol. Its IUPAC name is N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 145247577
• Molecular Formula: C56H40N14OS2
• Molecular Weight: 989.17 g/mol
• Exact Mass: 988.30
• IUPAC Name: N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccsc6)nccc5[nH]4)n[nH]c3c(-c3cc(-c4nccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)cc45)cs3)n2)c1)c1ccccc1
• InChI: InChI=1S/C56H40N14OS2/c71-56(32-6-2-1-3-7-32)62-37-17-35(25-58-26-37)45-22-41-53(47-20-38-42(64-47)8-11-59-50(38)33-10-15-72-29-33)68-69-54(41)55(65-45)49-18-36(30-73-49)51-39-21-46(63-43(39)9-12-60-51)52-40-19-44(61-27-48(40)66-67-52)34-16-31(23-57-24-34)28-70-13-4-5-14-70/h1-3,6-12,15-27,29-30,63-64H,4-5,13-14,28H2,(H,62,71)(H,66,67)(H,68,69)
• InChIKey: PBFUXPYSPHYUOA-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 198.62 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	989.17
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 145247577) is N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6ccsc6)nccc5[nH]4)n[nH]c3c(-c3cc(-c4nccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)cc67)cc45)cs3)n2)c1)c1ccccc1.

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

The InChIKey is PBFUXPYSPHYUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N14OS2/c71-56(32-6-2-1-3-7-32)62-37-17-35(25-58-26-37)45-22-41-53(47-20-38-42(64-47)8-11-59-50(38)33-10-15-72-29-33)68-69-54(41)55(65-45)49-18-36(30-73-49)51-39-21-46(63-43(39)9-12-60-51)52-40-19-44(61-27-48(40)66-67-52)34-16-31(23-57-24-34)28-70-13-4-5-14-70/h1-3,6-12,15-27,29-30,63-64H,4-5,13-14,28H2,(H,62,71)(H,66,67)(H,68,69).

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

N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 989.17 g/mol, XLogP of 12.41, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]-3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145247577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).