3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine

C50H36F3N13S2 — CID 162602276

About 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine

3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine (PubChem CID 162602276) has the molecular formula C50H36F3N13S2 and a molecular weight of 940.06 g/mol. Its IUPAC name is 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine
• PubChem CID: 162602276
• Molecular Formula: C50H36F3N13S2
• Molecular Weight: 940.06 g/mol
• Exact Mass: 939.26
• IUPAC Name: 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine
• SMILES: Cc1cc(N2CC(c3cncc(CN4CCC(F)(F)C4)c3)=Cc3c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c32)c(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6cccnc6)cc45)nc23)s1
• InChI: InChI=1S/C50H36F3N13S2/c1-26-15-38(45(67-26)33-7-3-9-37-42(33)60-47(58-37)43-34-17-30(22-56-46(34)63-61-43)28-5-4-13-54-20-28)66-24-31(29-16-27(19-55-21-29)23-65-14-12-50(52,53)25-65)18-35-44(62-64-49(35)66)48-57-36-8-2-6-32(41(36)59-48)39-10-11-40(51)68-39/h2-11,13,15-22H,12,14,23-25H2,1H3,(H,57,59)(H,58,60)(H,62,64)(H,56,61,63)
• InChIKey: APJVOVSVRLXIFP-UHFFFAOYSA-N
• XLogP: 11.66
• TPSA: 159.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.06
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine?

The IUPAC name of 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine (CID 162602276) is 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine.

What is the SMILES notation for 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine?

The canonical SMILES for 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine is Cc1cc(N2CC(c3cncc(CN4CCC(F)(F)C4)c3)=Cc3c(-c4nc5c(-c6ccc(F)s6)cccc5[nH]4)n[nH]c32)c(-c2cccc3[nH]c(-c4n[nH]c5ncc(-c6cccnc6)cc45)nc23)s1.

What is the InChIKey of 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine?

The InChIKey is APJVOVSVRLXIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36F3N13S2/c1-26-15-38(45(67-26)33-7-3-9-37-42(33)60-47(58-37)43-34-17-30(22-56-46(34)63-61-43)28-5-4-13-54-20-28)66-24-31(29-16-27(19-55-21-29)23-65-14-12-50(52,53)25-65)18-35-44(62-64-49(35)66)48-57-36-8-2-6-32(41(36)59-48)39-10-11-40(51)68-39/h2-11,13,15-22H,12,14,23-25H2,1H3,(H,57,59)(H,58,60)(H,62,64)(H,56,61,63).

What are the key properties of 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine?

3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 940.06 g/mol, XLogP of 11.66, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1,6-dihydropyrazolo[5,4-b]pyridin-7-yl]-5-methylthiophen-2-yl]-1H-benzimidazol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 162602276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).