2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide

C27H21F2N5O2S — CID 135230446

IUPAC2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCc1cccnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21
InChIInChI=1S/C27H21F2N5O2S/c1-18-9-8-16-30-24(18)34-22-14-6-5-13-21(22)32-26(34)37-17-19-10-7-15-23(31-19)33-25(35)27(28,29)36-20-11-3-2-4-12-20/h2-16H,17H2,1H3,(H,31,33,35)
InChIKeyXWAXKIIHVXFPOE-UHFFFAOYSA-N
MW517.56 g/mol
LogP6.03
Rot. Bonds8

About 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide

2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (PubChem CID 135230446) has the molecular formula C27H21F2N5O2S and a molecular weight of 517.56 g/mol. Its IUPAC name is 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
PubChem CID135230446
Molecular FormulaC27H21F2N5O2S
Molecular Weight517.56 g/mol
Exact Mass517.14
IUPAC Name2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCc1cccnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21
InChIInChI=1S/C27H21F2N5O2S/c1-18-9-8-16-30-24(18)34-22-14-6-5-13-21(22)32-26(34)37-17-19-10-7-15-23(31-19)33-25(35)27(28,29)36-20-11-3-2-4-12-20/h2-16H,17H2,1H3,(H,31,33,35)
InChIKeyXWAXKIIHVXFPOE-UHFFFAOYSA-N
XLogP6.03
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The IUPAC name of 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (CID 135230446) is 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.
What is the SMILES notation for 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The canonical SMILES for 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is Cc1cccnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21.
What is the InChIKey of 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The InChIKey is XWAXKIIHVXFPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2S/c1-18-9-8-16-30-24(18)34-22-14-6-5-13-21(22)32-26(34)37-17-19-10-7-15-23(31-19)33-25(35)27(28,29)36-20-11-3-2-4-12-20/h2-16H,17H2,1H3,(H,31,33,35).
What are the key properties of 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide has a molecular weight of 517.56 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 135230446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).