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

C44H31F2N9O2S2 — CID 135230180

IUPAC2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
SMILESO=C(Nc1cccc(CSc2nc3ccc(-c4cccc(CSc5nc6ccccc6n5-c5ccccn5)n4)cc3n2-c2ccccn2)n1)C(F)(F)Oc1ccccc1
InChIInChI=1S/C44H31F2N9O2S2/c45-44(46,57-32-14-2-1-3-15-32)41(56)53-38-19-11-13-31(50-38)28-59-43-52-35-23-22-29(26-37(35)55(43)40-21-7-9-25-48-40)33-17-10-12-30(49-33)27-58-42-51-34-16-4-5-18-36(34)54(42)39-20-6-8-24-47-39/h1-26H,27-28H2,(H,50,53,56)
InChIKeyQJBODXAVYPIUPR-UHFFFAOYSA-N
MW819.92 g/mol
LogP9.81
Rot. Bonds13

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

2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide (PubChem CID 135230180) 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-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
PubChem CID135230180
Molecular FormulaC44H31F2N9O2S2
Molecular Weight819.92 g/mol
Exact Mass819.20
IUPAC Name2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide
SMILESO=C(Nc1cccc(CSc2nc3ccc(-c4cccc(CSc5nc6ccccc6n5-c5ccccn5)n4)cc3n2-c2ccccn2)n1)C(F)(F)Oc1ccccc1
InChIInChI=1S/C44H31F2N9O2S2/c45-44(46,57-32-14-2-1-3-15-32)41(56)53-38-19-11-13-31(50-38)28-59-43-52-35-23-22-29(26-37(35)55(43)40-21-7-9-25-48-40)33-17-10-12-30(49-33)27-58-42-51-34-16-4-5-18-36(34)54(42)39-20-6-8-24-47-39/h1-26H,27-28H2,(H,50,53,56)
InChIKeyQJBODXAVYPIUPR-UHFFFAOYSA-N
XLogP9.81
TPSA125.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?
The IUPAC name of 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide (CID 135230180) is 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-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-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?
The canonical SMILES for 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide is O=C(Nc1cccc(CSc2nc3ccc(-c4cccc(CSc5nc6ccccc6n5-c5ccccn5)n4)cc3n2-c2ccccn2)n1)C(F)(F)Oc1ccccc1.
What is the InChIKey of 2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?
The InChIKey is QJBODXAVYPIUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31F2N9O2S2/c45-44(46,57-32-14-2-1-3-15-32)41(56)53-38-19-11-13-31(50-38)28-59-43-52-35-23-22-29(26-37(35)55(43)40-21-7-9-25-48-40)33-17-10-12-30(49-33)27-58-42-51-34-16-4-5-18-36(34)54(42)39-20-6-8-24-47-39/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-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide?
2,2-difluoro-2-phenoxy-N-[6-[[1-pyridin-2-yl-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-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-6-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)sulfanylmethyl]-2-pyridinyl]benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 135230180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).