2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide

C44H31F2N9O2S2 — CID 142401331

About 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide

2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide (PubChem CID 142401331) has the molecular formula C44H31F2N9O2S2 and a molecular weight of 819.92 g/mol. Its IUPAC name is 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
• PubChem CID: 142401331
• Molecular Formula: C44H31F2N9O2S2
• Molecular Weight: 819.92 g/mol
• Exact Mass: 819.20
• IUPAC Name: 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
• SMILES: O=C(Nc1cccc(CSc2nc3cc(-c4ccc(CSc5nc6ccccc6n5-c5ccccn5)nc4)ccc3n2-c2ccccn2)n1)C(F)(F)Oc1ccccc1
• InChI: InChI=1S/C44H31F2N9O2S2/c45-44(46,57-33-12-2-1-3-13-33)41(56)53-38-16-10-11-32(50-38)28-59-43-52-35-25-29(20-22-37(35)55(43)40-18-7-9-24-48-40)30-19-21-31(49-26-30)27-58-42-51-34-14-4-5-15-36(34)54(42)39-17-6-8-23-47-39/h1-26H,27-28H2,(H,50,53,56)
• InChIKey: DPCUTKMENQMNML-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 125.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.92
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?

The IUPAC name of 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide (CID 142401331) is 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide.

What is the SMILES notation for 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?

The canonical SMILES for 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide is O=C(Nc1cccc(CSc2nc3cc(-c4ccc(CSc5nc6ccccc6n5-c5ccccn5)nc4)ccc3n2-c2ccccn2)n1)C(F)(F)Oc1ccccc1.

What is the InChIKey of 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?

The InChIKey is DPCUTKMENQMNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31F2N9O2S2/c45-44(46,57-33-12-2-1-3-13-33)41(56)53-38-16-10-11-32(50-38)28-59-43-52-35-25-29(20-22-37(35)55(43)40-18-7-9-24-48-40)30-19-21-31(49-26-30)27-58-42-51-34-14-4-5-15-36(34)54(42)39-17-6-8-23-47-39/h1-26H,27-28H2,(H,50,53,56).

What are the key properties of 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?

2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide has a molecular weight of 819.92 g/mol, XLogP of 9.81, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-5-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-3-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 142401331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).