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

C58H52F2N16O — CID 145033350

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

N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 145033350) has the molecular formula C58H52F2N16O and a molecular weight of 1027.16 g/mol. Its IUPAC name is N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 145033350
• Molecular Formula: C58H52F2N16O
• Molecular Weight: 1027.16 g/mol
• Exact Mass: 1026.45
• IUPAC Name: N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2nc(C3CCCN(c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)c(F)c67)nc45)C3)c3n[nH]c(-c4nc5c(N6CCCCC6)cccc5[nH]4)c3c2F)c1)c1ccccc1
• InChI: InChI=1S/C58H52F2N16O/c59-46-44-41(30-63-48(46)36-24-33(26-61-27-36)31-74-19-7-8-20-74)70-72-54(44)56-65-40-16-10-18-43(52(40)69-56)76-23-11-14-35(32-76)50-53-45(47(60)49(67-50)37-25-38(29-62-28-37)64-58(77)34-12-3-1-4-13-34)55(73-71-53)57-66-39-15-9-17-42(51(39)68-57)75-21-5-2-6-22-75/h1,3-4,9-10,12-13,15-18,24-30,35H,2,5-8,11,14,19-23,31-32H2,(H,64,77)(H,65,69)(H,66,68)(H,70,72)(H,71,73)
• InChIKey: QWOVTZKXPWEYIT-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 205.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.16
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide (CID 145033350) is N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2nc(C3CCCN(c4cccc5[nH]c(-c6n[nH]c7cnc(-c8cncc(CN9CCCC9)c8)c(F)c67)nc45)C3)c3n[nH]c(-c4nc5c(N6CCCCC6)cccc5[nH]4)c3c2F)c1)c1ccccc1.

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

The InChIKey is QWOVTZKXPWEYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52F2N16O/c59-46-44-41(30-63-48(46)36-24-33(26-61-27-36)31-74-19-7-8-20-74)70-72-54(44)56-65-40-16-10-18-43(52(40)69-56)76-23-11-14-35(32-76)50-53-45(47(60)49(67-50)37-25-38(29-62-28-37)64-58(77)34-12-3-1-4-13-34)55(73-71-53)57-66-39-15-9-17-42(51(39)68-57)75-21-5-2-6-22-75/h1,3-4,9-10,12-13,15-18,24-30,35H,2,5-8,11,14,19-23,31-32H2,(H,64,77)(H,65,69)(H,66,68)(H,70,72)(H,71,73).

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

N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1027.16 g/mol, XLogP of 10.94, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-7-[1-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-3-yl]-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145033350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).