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

C25H20F2N6O2S — CID 135230268

IUPAC2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCn1ccnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21
InChIInChI=1S/C25H20F2N6O2S/c1-32-15-14-28-23(32)33-20-12-6-5-11-19(20)30-24(33)36-16-17-8-7-13-21(29-17)31-22(34)25(26,27)35-18-9-3-2-4-10-18/h2-15H,16H2,1H3,(H,29,31,34)
InChIKeyDXTRNJUVAHFUQE-UHFFFAOYSA-N
MW506.54 g/mol
LogP5.06
Rot. Bonds8

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

2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (PubChem CID 135230268) has the molecular formula C25H20F2N6O2S and a molecular weight of 506.54 g/mol. Its IUPAC name is 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
PubChem CID135230268
Molecular FormulaC25H20F2N6O2S
Molecular Weight506.54 g/mol
Exact Mass506.13
IUPAC Name2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCn1ccnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21
InChIInChI=1S/C25H20F2N6O2S/c1-32-15-14-28-23(32)33-20-12-6-5-11-19(20)30-24(33)36-16-17-8-7-13-21(29-17)31-22(34)25(26,27)35-18-9-3-2-4-10-18/h2-15H,16H2,1H3,(H,29,31,34)
InChIKeyDXTRNJUVAHFUQE-UHFFFAOYSA-N
XLogP5.06
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The IUPAC name of 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (CID 135230268) is 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.
What is the SMILES notation for 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The canonical SMILES for 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is Cn1ccnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccccc21.
What is the InChIKey of 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The InChIKey is DXTRNJUVAHFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O2S/c1-32-15-14-28-23(32)33-20-12-6-5-11-19(20)30-24(33)36-16-17-8-7-13-21(29-17)31-22(34)25(26,27)35-18-9-3-2-4-10-18/h2-15H,16H2,1H3,(H,29,31,34).
What are the key properties of 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide has a molecular weight of 506.54 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 135230268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).